data_1wgw_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 1wgw _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t0 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' A' ' 13' ' ' LYS . 7.7 mt -56.46 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.83 -24.44 4.25 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.7 -30.58 65.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 0.0 110.262 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.4 mtpp -72.24 -35.41 68.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.464 HG13 ' CB ' ' A' ' 42' ' ' ALA . 41.1 mt -84.89 -45.11 17.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -38.84 -60.84 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.34 -40.46 35.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.35 -64.84 0.78 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.6 mt -54.58 -35.79 63.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.333 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.8 mmt180 -65.32 -22.89 66.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.1 -17.15 63.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.957 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.46 HD23 ' CG1' ' A' ' 31' ' ' VAL . 8.8 mt -83.39 -59.3 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 6.6 p -38.84 -34.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.8 t30 -80.77 -48.33 12.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -48.84 148.1 2.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.2 m -114.81 -31.89 5.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 20.8 mm -65.27 -68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.0 mm 64.04 101.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 48.5 p30 -154.09 178.47 9.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 21.1 tt0 -48.22 -45.53 34.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.73 -54.32 35.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.46 ' CG1' HD23 ' A' ' 21' ' ' LEU . 53.0 t -44.26 -71.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.38 -53.35 6.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.1 t30 -50.63 -50.61 53.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -64.3 -64.37 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.409 ' N ' ' O ' ' A' ' 31' ' ' VAL . 4.4 tmm? -45.38 -35.33 3.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 39' ' ' VAL . 6.4 mt -56.82 -51.31 69.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.6 -21.99 2.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -90.01 -25.63 20.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 36' ' ' LEU . 99.3 t -90.53 -58.65 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.4 p -41.66 -35.7 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.426 ' O ' ' N ' ' A' ' 44' ' ' LEU . 1.3 m -56.1 -60.85 2.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.464 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.88 -52.2 3.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.431 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -57.15 -44.84 83.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 41' ' ' THR . 9.7 mt -64.12 -33.7 76.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 41' ' ' THR . 32.0 mt-10 -82.17 4.23 24.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.49 -57.05 2.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.8 OUTLIER 158.9 -27.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.404 ' C ' ' O ' ' A' ' 47' ' ' ASP . 25.2 t -39.88 142.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -73.28 140.65 46.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -53.48 -39.19 35.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.301 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 12.7 mptt -57.85 -32.2 67.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 63.6 mt -79.25 -54.06 6.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.456 ' CG1' ' HB2' ' A' ' 40' ' ' CYS . 15.2 t -54.97 -22.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.03 -21.58 40.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.5 pt20 -96.41 -13.07 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -78.7 -51.11 10.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.431 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 7.8 ptt85 -45.69 -51.48 12.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.339 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 57' ' ' ARG . 7.7 pt-20 -62.63 -56.35 18.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.402 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -51.33 -27.3 9.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.319 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.451 ' O ' ' N ' ' A' ' 63' ' ' ALA . 41.8 t -84.53 -62.62 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -38.81 34.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 5.7 t -70.48 -26.1 63.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -70.15 -15.55 62.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.448 HG22 ' CE ' ' A' ' 78' ' ' MET . 2.1 mm -104.9 -143.3 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 33.6 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.251 -179.988 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.421 ' HG2' ' N ' ' A' ' 78' ' ' MET . 0.0 OUTLIER -77.08 -65.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.493 ' O ' ' CB ' ' A' ' 82' ' ' ALA . 4.7 ptm -52.48 -23.62 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 40.9 mt -81.02 -50.95 16.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -59.17 -30.66 68.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.253 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.447 ' O ' ' N ' ' A' ' 85' ' ' LYS . 0.3 OUTLIER -88.1 -41.84 12.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.152 . . . . 0.0 109.577 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 78' ' ' MET . . . -44.8 -58.85 2.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 79.4 t -57.13 -65.34 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.152 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -45.8 -24.95 0.44 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.933 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER -80.6 -52.68 7.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 28.4 mm-40 -50.25 -39.03 43.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.9 t0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' LYS . 8.3 mt -58.49 -74.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.24 -23.89 2.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.524 1.14 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.49 -37.0 57.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 0.77 . . . . 0.0 110.287 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' LEU . 14.1 mtpt -65.6 -20.87 66.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 42' ' ' ALA . 53.1 mt -96.66 -42.42 12.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.346 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.469 ' O ' ' CG ' ' A' ' 19' ' ' ARG . 3.4 m -46.03 -30.36 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.414 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.9 t -78.98 -37.37 39.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -67.03 -49.5 65.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 45.1 mt -62.6 -50.52 70.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.359 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CG ' ' O ' ' A' ' 15' ' ' THR . 30.6 mmm-85 -63.41 -27.46 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.74 -36.64 62.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.465 HD22 ' CG1' ' A' ' 31' ' ' VAL . 13.3 mt -63.62 -55.71 21.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 p -39.05 -32.57 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.95 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.404 ' N ' ' C ' ' A' ' 21' ' ' LEU . 1.9 t-20 -78.49 -50.93 10.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -45.16 148.45 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -112.81 -32.48 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.393 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.7 mp -67.71 -60.27 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.5 mm 58.59 101.98 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . 0.439 ' OD1' ' CB ' ' A' ' 30' ' ' GLU . 2.3 p30 -157.25 -176.08 5.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -52.63 -35.79 55.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.266 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 0.4 OUTLIER -59.29 -64.61 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.489 1.118 . . . . 0.0 110.31 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.465 ' CG1' HD22 ' A' ' 21' ' ' LEU . 61.8 t -39.82 -50.01 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 1.2 tt -59.86 -46.09 90.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 85.9 m-20 -59.33 -57.68 11.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.77 -57.45 12.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 7.5 tmm? -49.75 -49.16 49.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 111.014 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.1 mt -43.04 -56.37 3.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.59 -60.95 1.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 81.1 mm-40 -47.62 -35.01 8.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.102 . . . . 0.0 110.282 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.447 ' N ' ' O ' ' A' ' 36' ' ' LEU . 59.5 t -77.22 -57.98 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.409 ' C ' ' O ' ' A' ' 39' ' ' VAL . 86.3 m -41.44 -39.7 1.57 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 108.294 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.482 ' CG2' ' OE2' ' A' ' 45' ' ' GLU . 5.8 m -52.94 -55.74 21.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.392 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.465 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.56 -50.97 9.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.426 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.0 -47.67 82.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.41 HD22 ' CD1' ' A' ' 50' ' ' ILE . 12.2 mt -61.27 -35.01 76.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.482 ' OE2' ' CG2' ' A' ' 41' ' ' THR . 41.6 mt-10 -80.87 4.92 17.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.456 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -92.54 -60.63 1.78 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.5 OUTLIER 159.65 -26.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.463 HG23 ' CG2' ' A' ' 53' ' ' VAL . 9.8 m -44.04 166.79 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -83.67 150.08 26.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.41 ' CD1' HD22 ' A' ' 44' ' ' LEU . 1.6 tp -59.92 -40.52 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.403 ' CD ' HG21 ' A' ' 50' ' ' ILE . 0.2 OUTLIER -62.82 -43.42 98.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -59.89 -45.81 91.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.463 ' CG2' HG23 ' A' ' 48' ' ' VAL . 3.8 t -63.54 -16.56 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 9.3 mttt -80.93 -39.41 26.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.6 mm100 -79.86 -14.74 58.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -73.81 -66.25 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 56' ' ' LEU . 1.7 ptt85 -38.2 -57.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.445 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -52.89 -55.99 19.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.445 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 1.4 m-20 -50.71 -34.62 27.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.425 ' O ' ' N ' ' A' ' 63' ' ' ALA . 24.7 t -74.73 -55.85 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.25 -40.53 11.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.67 -37.72 73.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -65.45 -14.59 61.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.461 HD12 ' CE ' ' A' ' 78' ' ' MET . 1.2 mm -105.0 -157.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 2.2 t0 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.973 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.0 ptt180 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 78' ' ' MET . 9.0 ttmt -79.96 -64.77 1.11 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.461 ' CE ' HD12 ' A' ' 64' ' ' ILE . 4.6 ptm -53.4 -29.31 34.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.411 ' N ' ' HG3' ' A' ' 78' ' ' MET . 15.5 mt -61.53 -54.9 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.09 -28.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.289 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 82' ' ' ALA . 2.2 t-160 -92.88 -51.81 4.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.595 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.62 -58.98 1.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 73.8 t -52.22 -65.32 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -43.82 -47.52 8.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.57 -56.99 14.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -48.39 -48.31 36.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.265 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 83.6 mt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.983 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' LYS . 4.3 mm? -41.27 -74.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -42.73 -33.09 1.5 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.116 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -41.93 65.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 0.756 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' LEU . 13.8 mttt -61.03 -35.26 76.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.459 HG13 ' CB ' ' A' ' 42' ' ' ALA . 11.4 mt -83.51 -49.82 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.417 HG23 ' CD ' ' A' ' 19' ' ' ARG . 2.4 m -38.4 -58.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.425 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.92 -44.68 50.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.416 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -55.72 -38.66 70.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.3 mt -66.38 -46.36 76.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.427 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -61.52 -39.52 91.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.37 -27.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' ALA . 7.2 mt -84.03 -55.85 3.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 30.2 t -49.3 -30.43 7.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.994 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -81.49 -30.42 33.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -69.57 169.37 12.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -124.16 -43.75 2.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.413 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.9 mp -56.79 -67.47 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 4.6 mm 61.42 99.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -152.85 -157.74 0.82 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -60.6 -61.04 2.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -39.16 -56.12 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 72.4 t -44.46 -71.12 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.332 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.75 -53.15 3.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -53.1 -60.2 3.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -52.91 -61.47 2.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.337 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 6.0 tmm? -48.08 -50.11 29.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.406 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 7.0 mt -42.14 -56.65 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -45.09 -59.65 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 29.4 mm-40 -47.65 -33.52 6.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.405 ' O ' ' C ' ' A' ' 40' ' ' CYS . 58.0 t -79.23 -59.68 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.405 ' C ' ' O ' ' A' ' 39' ' ' VAL . 59.9 m -41.65 -55.25 3.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.4 ' O ' ' N ' ' A' ' 45' ' ' GLU . 1.1 m -40.93 -50.1 3.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.88 -47.95 31.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.434 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -60.37 -41.15 93.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -67.99 -36.49 80.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 41' ' ' THR . 70.0 mt-10 -78.48 2.29 19.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.414 ' O ' ' OD1' ' A' ' 47' ' ' ASP . . . -107.77 -91.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.414 ' OD1' ' O ' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -173.42 74.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.434 ' CG1' HG22 ' A' ' 53' ' ' VAL . 66.3 t -140.3 149.65 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.8 t-20 -74.66 151.02 39.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.0 tp -61.88 -40.23 86.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -40.03 94.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 10.9 mt -70.77 -49.37 47.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.359 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.434 HG22 ' CG1' ' A' ' 48' ' ' VAL . 7.1 t -57.91 -24.65 23.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.415 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 13.1 mtpp -90.07 -20.31 23.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.115 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -88.98 -14.25 36.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -82.59 -54.97 4.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.415 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 11.2 ptp180 -40.51 -52.84 2.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.409 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.8 pt-20 -59.82 -57.09 14.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.409 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -49.98 -31.45 12.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.457 HG21 ' CG ' ' A' ' 86' ' ' GLU . 9.9 t -73.75 -67.97 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.406 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 7.4 mtmt -44.51 -37.76 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.68 -41.45 88.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.005 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -57.24 -22.8 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.467 ' CG2' ' HE2' ' A' ' 78' ' ' MET . 1.3 mm -99.09 -149.36 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.8 t0 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.996 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.2 ptt180 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.6 -71.56 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.095 . . . . 0.0 109.277 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.467 ' HE2' ' CG2' ' A' ' 64' ' ' ILE . 11.7 ptm -52.14 -28.33 17.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.422 ' N ' ' HG3' ' A' ' 78' ' ' MET . 66.4 mt -63.84 -53.86 39.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -39.74 -32.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 19.1 t-80 -90.42 -55.17 3.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.556 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.79 -58.16 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 84.1 t -41.74 -71.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -44.68 -38.46 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.0 tptt -55.15 -39.83 69.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.274 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.457 ' CG ' HG21 ' A' ' 60' ' ' VAL . 0.5 OUTLIER -70.97 -16.48 62.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.421 HD11 ' CD1' ' A' ' 14' ' ' ILE . 47.0 mt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.408 ' O ' ' N ' ' A' ' 13' ' ' LYS . 5.9 mt -52.44 -82.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.69 -30.41 2.24 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -36.34 77.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 110.33 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 mtpp -61.72 -60.86 3.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.469 HG13 ' CB ' ' A' ' 42' ' ' ALA . 42.0 mt -61.04 -45.05 99.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.1 m -39.84 -46.89 2.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.369 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.59 -41.37 84.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.004 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.57 -59.93 3.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 38.8 mt -56.35 -33.8 66.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 1.163 . . . . 0.0 109.26 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.401 ' C ' ' N ' ' A' ' 21' ' ' LEU . 1.9 ttt180 -67.51 -48.51 66.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -45.93 -25.65 0.58 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 110.034 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.468 ' CD1' ' HE1' ' A' ' 35' ' ' MET . 13.1 mt -74.63 -54.25 7.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.3 t -53.88 -24.73 16.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 20.2 t30 -79.96 -27.19 39.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -82.16 -177.43 6.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -143.25 -45.5 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.438 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.1 mp -46.47 -49.31 6.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . 0.469 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.4 mm 45.88 93.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.8 p30 -145.77 -159.3 0.99 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -62.24 -51.58 67.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.3 tp10 -46.82 -59.46 3.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.409 ' C ' ' O ' ' A' ' 30' ' ' GLU . 76.0 t -39.58 -70.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.45 -64.21 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.2 t30 -42.18 -58.6 2.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -50.39 -54.53 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.468 ' HE1' ' CD1' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -51.34 -46.96 62.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.996 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 15.1 mt -53.65 -30.93 45.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.56 -35.06 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 54.0 mm-40 -85.87 -22.83 27.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.402 ' O ' ' C ' ' A' ' 40' ' ' CYS . 67.9 t -86.08 -60.11 2.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 39' ' ' VAL . 12.4 p -41.89 -35.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 108.338 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.1 m -59.29 -56.76 17.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.469 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.74 -53.01 12.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.424 HD21 ' N ' ' A' ' 43' ' ' LEU . 1.6 mm? -56.19 -46.29 79.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 12.6 mt -62.61 -34.89 77.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 40.2 mt-10 -83.62 4.46 28.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.299 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.04 -64.59 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 48' ' ' VAL . 0.8 OUTLIER 170.68 -33.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.456 ' CG1' HG23 ' A' ' 53' ' ' VAL . 13.7 t -39.41 139.9 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -64.52 151.42 44.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.7 tp -62.68 -40.11 87.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 11.7 mptt -62.73 -43.73 98.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.63 -47.06 87.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.456 HG23 ' CG1' ' A' ' 48' ' ' VAL . 11.0 t -63.67 -15.73 17.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.333 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 23.1 mttt -83.79 -27.86 28.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.5 mm100 -94.48 -13.87 25.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.248 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -75.56 -58.45 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 56' ' ' LEU . 7.1 ptt85 -38.02 -56.89 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.409 ' C ' ' N ' ' A' ' 60' ' ' VAL . 6.2 pt-20 -58.88 -57.24 13.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.401 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -46.22 -26.63 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.409 ' N ' ' C ' ' A' ' 58' ' ' GLU . 78.0 t -88.71 -54.41 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 3.9 mtmt -54.54 -22.97 14.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.6 -30.72 57.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.05 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -73.61 -12.84 60.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.492 ' N ' ' CD1' ' A' ' 64' ' ' ILE . 0.9 OUTLIER -97.79 -154.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 13.2 t0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.991 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.469 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 5.3 mmm180 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -60.01 -71.72 0.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.2 ptm -51.11 -28.03 9.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.405 ' C ' ' N ' ' A' ' 81' ' ' HIS . 37.8 mt -71.88 -62.13 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -44.7 -26.11 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.336 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.405 ' N ' ' C ' ' A' ' 79' ' ' ILE . 2.2 t-80 -89.51 -51.92 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.594 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -48.54 -47.18 39.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 86' ' ' GLU . 86.4 t -60.74 -65.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -47.6 -49.89 25.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.975 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -22.16 31.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.428 ' N ' ' O ' ' A' ' 83' ' ' VAL . 17.4 mm-40 -94.93 -28.05 15.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.145 . . . . 0.0 110.311 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 90.1 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.261 -179.961 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.9 mt -60.04 -66.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.81 -20.51 8.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.79 -33.36 21.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 0.766 . . . . 0.0 110.302 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.5 mtpp -69.13 -21.11 64.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.461 HD12 ' CD1' ' A' ' 87' ' ' LEU . 34.6 mt -97.62 -41.98 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -43.9 -50.29 8.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.7 m -59.41 -35.47 74.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -65.38 -48.0 74.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -70.8 -32.45 69.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 22.1 mmt180 -73.56 -27.43 61.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.12 -40.1 76.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.468 ' CD1' ' HE1' ' A' ' 35' ' ' MET . 11.7 mt -59.54 -59.17 5.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.7 t -39.88 -30.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.965 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.423 ' N ' ' C ' ' A' ' 21' ' ' LEU . 14.2 t30 -81.51 -49.6 10.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -52.57 151.43 4.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 95.0 m -117.37 -35.77 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.8 mp -63.73 -56.92 14.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . 0.447 ' CD1' ' HG2' ' A' ' 76' ' ' ARG . 5.5 mm 54.56 103.0 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 41.7 p30 -150.76 -175.02 4.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -55.6 -41.96 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.65 -50.64 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 45.3 t -48.62 -71.04 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -48.63 9.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -55.23 -52.07 64.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.525 1.14 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.2 -59.71 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.468 ' HE1' ' CD1' ' A' ' 21' ' ' LEU . 8.1 tmm? -50.08 -42.81 50.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.944 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' VAL . 8.0 mt -48.24 -55.11 11.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.52 -43.91 25.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 40.6 mm-40 -62.92 -29.36 70.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 110.31 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 36' ' ' LEU . 65.2 t -84.37 -57.72 4.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' VAL . 55.2 m -41.81 -37.8 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 108.303 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.447 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 1.1 m -52.89 -58.19 7.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -41.1 -47.67 3.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.455 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -62.04 -47.31 85.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.402 ' N ' ' O ' ' A' ' 41' ' ' THR . 8.0 mt -62.79 -29.64 70.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.447 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 70.6 mt-10 -83.12 4.39 26.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 110.306 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -97.51 -77.5 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 2.7 m-20 163.65 43.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.568 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.1 m -103.41 -178.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.45 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 34.3 t30 -98.37 123.25 42.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.439 HG23 ' CD ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.1 -56.22 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.45 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 3.9 mptt -46.4 -49.25 18.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 52' ' ' LEU . 1.8 mm? -59.75 -45.28 92.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.568 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 3.2 t -55.02 -21.23 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.417 ' HG3' ' NE ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -83.47 -21.26 32.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 52' ' ' LEU . 29.3 mt-30 -87.96 -14.12 39.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -74.53 -66.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.417 ' NE ' ' HG3' ' A' ' 54' ' ' LYS . 0.8 OUTLIER -38.97 -58.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.253 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -50.15 -51.56 42.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -56.37 -31.87 64.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.2 t -77.74 -57.14 6.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -51.93 -28.4 16.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.85 -27.27 62.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -75.29 -17.34 60.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 109.262 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.431 HG22 ' CG1' ' A' ' 79' ' ' ILE . 1.2 mm -106.25 -157.29 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.142 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 3.1 t70 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.335 179.965 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.447 ' HG2' ' CD1' ' A' ' 27' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 80' ' ' GLN . 23.1 mmtt -63.45 -70.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.42 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 13.4 ptm -49.59 -26.42 3.56 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.431 ' CG1' HG22 ' A' ' 64' ' ' ILE . 21.2 mt -72.74 -32.27 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 77' ' ' LYS . 1.4 mt-30 -69.39 -36.53 76.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -84.98 -43.68 13.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.649 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.44 -63.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.265 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.6 t -45.5 -64.0 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.247 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -45.27 -43.57 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.78 -51.3 29.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -60.88 -43.14 98.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.461 ' CD1' HD12 ' A' ' 14' ' ' ILE . 7.4 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.6 mt -60.74 -69.15 0.24 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -51.69 -23.74 10.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.482 1.114 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 16.1 mtt180 -74.09 -24.0 59.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 0.791 . . . . 0.0 110.282 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -73.8 -41.18 62.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' ALA . 38.1 mt -82.51 -43.99 19.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 4.6 m -46.03 -26.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.81 -37.78 23.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.961 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.24 -59.82 4.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.453 HD13 ' CA ' ' A' ' 80' ' ' GLN . 72.9 mt -52.03 -33.69 39.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.64 -49.18 78.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -46.44 -27.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.475 HD22 ' CG1' ' A' ' 31' ' ' VAL . 8.9 mt -76.82 -57.29 3.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 2.1 t -48.36 -27.84 2.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 41.7 m-20 -90.96 -29.2 17.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -62.76 136.27 57.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -101.49 -27.47 13.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.425 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 41.8 mm -77.32 -69.22 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . 0.437 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.7 mm 62.8 104.19 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -159.42 -166.36 1.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -52.57 -43.72 65.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.56 -65.76 0.56 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.475 ' CG1' HD22 ' A' ' 21' ' ' LEU . 59.3 t -39.35 -57.1 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.41 -48.39 71.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -57.32 -60.02 4.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -60.78 2.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.47 ' CE ' HD12 ' A' ' 21' ' ' LEU . 3.6 tmm? -46.97 -51.97 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 7.1 mt -40.35 -56.16 2.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.5 ttpp -46.07 -56.9 4.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -50.09 -31.62 13.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 55.5 t -81.42 -62.99 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 59.6 m -41.87 -44.79 3.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.295 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.1 m -50.23 -51.75 41.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.28 -46.72 12.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.458 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.3 mm? -62.7 -50.23 71.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.336 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.85 -34.35 71.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 76.3 mt-10 -76.25 -0.76 23.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.71 -84.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 26.8 t70 175.6 72.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.475 ' CG1' HG21 ' A' ' 53' ' ' VAL . 94.5 t -133.72 165.37 32.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.411 ' N ' ' CG1' ' A' ' 48' ' ' VAL . 2.1 t-20 -84.85 143.93 28.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.3 tp -69.79 -38.12 75.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 8.6 mmtp -62.72 -37.8 87.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.543 ' CD1' ' C ' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -81.66 -46.2 14.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.475 HG21 ' CG1' ' A' ' 48' ' ' VAL . 2.1 t -51.06 -32.14 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.418 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -77.12 -27.16 53.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -80.11 -13.21 59.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.314 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.59 -63.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.418 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 16.7 ptp180 -38.66 -50.71 1.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.457 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.9 OUTLIER -58.52 -55.55 33.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.457 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -54.71 -31.33 57.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 51.2 t -73.65 -45.84 49.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.27 -29.3 67.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.76 -11.6 60.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.491 ' O ' ' CD1' ' A' ' 64' ' ' ILE . . . -104.92 29.39 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.491 ' CD1' ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -136.86 -165.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.437 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 2.0 mtm-85 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.43 -71.86 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 8.4 ptm -54.69 -18.01 4.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 47.4 mt -84.98 -29.72 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.362 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.453 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.04 -27.23 63.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.417 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 0.2 OUTLIER -92.58 -36.98 12.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.559 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.0 -56.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 97.3 t -61.02 -62.14 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.59 -49.38 4.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.43 -60.48 1.71 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.86 -47.16 31.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.983 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 mt -58.13 -67.07 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.03 -21.13 16.51 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.123 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -78.25 -26.16 47.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 0.741 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.4 mtpp -69.56 -38.57 77.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.3 mt -82.56 -47.66 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.2 m -43.76 -31.22 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 20' ' ' SER . 0.2 OUTLIER -81.26 -40.13 24.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.042 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.43 -53.64 55.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.447 HD12 ' CA ' ' A' ' 80' ' ' GLN . 41.4 mt -59.94 -47.78 84.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.359 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -61.82 -26.63 68.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' SER . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -56.65 -17.97 10.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.995 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.506 ' CD1' ' SD ' ' A' ' 35' ' ' MET . 3.2 mt -93.24 -57.89 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 20.7 t -40.02 -32.71 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.959 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -85.24 -44.99 12.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -53.96 153.26 4.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.0 m -112.18 -34.81 5.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 48.9 mm -60.68 -74.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . 0.47 HD11 ' CG ' ' A' ' 76' ' ' ARG . 3.2 mm 65.33 95.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 8.7 p30 -145.25 -175.86 4.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -60.19 -18.24 46.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -78.19 -45.91 21.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.56 1.162 . . . . 0.0 110.268 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.481 ' CG1' ' CD2' ' A' ' 21' ' ' LEU . 76.6 t -54.43 -55.83 13.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.414 HD23 ' CE ' ' A' ' 35' ' ' MET . 0.5 OUTLIER -54.58 -40.77 69.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 95.8 m-20 -63.11 -46.67 86.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -66.62 -60.35 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.506 ' SD ' ' CD1' ' A' ' 21' ' ' LEU . 29.8 ttp -48.09 -42.79 29.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.9 mt -49.04 -54.98 13.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -45.57 -54.81 7.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -55.3 -27.25 45.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.444 ' N ' ' O ' ' A' ' 36' ' ' LEU . 52.8 t -83.75 -63.34 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 36' ' ' LEU . 78.5 m -42.15 -29.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 108.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.436 ' N ' ' C ' ' A' ' 39' ' ' VAL . 11.8 m -66.32 -53.69 33.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 110.463 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.69 -52.08 14.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.439 ' CD2' HD12 ' A' ' 14' ' ' ILE . 1.3 mm? -57.18 -48.36 78.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 16.3 mt -59.49 -38.05 79.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -79.91 3.56 19.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.86 -57.49 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.496 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 3.1 m-20 156.7 -25.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.455 HG11 ' CG2' ' A' ' 53' ' ' VAL . 48.7 t -40.37 158.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -78.77 140.97 38.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.9 tp -69.09 -38.68 78.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 11.4 mptt -61.24 -38.19 85.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.54 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.1 OUTLIER -78.46 -42.88 28.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.455 ' CG2' HG11 ' A' ' 48' ' ' VAL . 2.2 t -55.43 -22.36 11.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 36.1 mttt -80.26 -17.42 52.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -94.38 -16.41 23.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -77.24 -50.82 12.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 17.5 ptt180 -45.5 -54.34 7.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.405 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 6.4 pt-20 -60.81 -57.16 13.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.405 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -48.2 -30.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.33 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.441 ' O ' ' N ' ' A' ' 63' ' ' ALA . 58.5 t -76.39 -65.67 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.27 -41.1 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 9.3 t -60.08 -39.4 85.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.993 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -63.34 -13.62 41.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.3 mm -100.08 -149.15 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 7.6 t0 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.47 ' CG ' HD11 ' A' ' 27' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.11 -71.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 14.7 ptm -48.11 -26.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.419 ' N ' ' HG3' ' A' ' 78' ' ' MET . 10.7 mt -77.72 -40.32 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.447 ' CA ' HD12 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -64.46 -21.37 66.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -92.16 -47.07 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.567 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.16 -47.34 9.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.8 t -62.82 -48.6 87.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -54.76 -34.74 62.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.3 -44.96 96.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -68.17 -8.91 42.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 72.5 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.965 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 13' ' ' LYS . 7.7 mt -56.11 -77.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.78 -25.76 1.66 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.1 -41.41 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 0.0 110.318 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.4 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.0 mtpt -58.27 -50.13 74.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.472 HG13 ' CB ' ' A' ' 42' ' ' ALA . 13.1 mt -68.35 -45.79 81.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -40.3 -58.42 1.52 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 110.419 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -39.58 61.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.962 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.416 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -61.3 -52.59 64.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -65.69 -33.89 76.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.0 mmt180 -70.63 -33.96 71.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.14 -28.65 58.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.454 HD22 ' CG1' ' A' ' 31' ' ' VAL . 11.1 mt -76.06 -50.84 13.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.86 -18.1 29.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 52.6 m-20 -98.01 -16.72 19.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -88.84 137.27 32.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -86.61 -32.04 20.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.447 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 22.2 mm -105.48 126.3 60.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.5 mm -112.91 85.27 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 54.2 p30 -112.83 178.91 4.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 30' ' ' GLU . 0.9 OUTLIER -48.83 -56.93 7.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' VAL . 0.8 OUTLIER -38.54 -59.26 0.94 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.454 ' CG1' HD22 ' A' ' 21' ' ' LEU . 71.7 t -39.62 -71.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.63 -64.15 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.3 t30 -41.34 -56.63 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -57.63 10.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.454 ' HE2' ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -48.62 -49.91 35.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 110.978 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 17.0 mt -51.94 -23.43 4.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.31 -32.92 61.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 35' ' ' MET . 19.2 mm-40 -85.71 -25.6 26.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.423 ' C ' ' N ' ' A' ' 41' ' ' THR . 79.4 t -84.32 -60.08 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.6 p -44.74 -27.91 0.56 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.433 ' O ' ' N ' ' A' ' 45' ' ' GLU . 3.3 m -65.65 -58.04 6.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.16 -50.37 6.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -59.87 -51.88 67.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.4 mt -56.81 -32.59 65.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 41' ' ' THR . 1.9 mt-10 -83.63 4.35 28.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.488 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -97.37 -51.93 3.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 2.5 m-20 156.74 -26.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.4 ' C ' ' O ' ' A' ' 47' ' ' ASP . 18.7 t -40.54 150.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 3.6 t-20 -76.4 138.92 40.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.435 HG21 ' CD ' ' A' ' 51' ' ' LYS . 1.5 tp -51.17 -41.39 23.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.435 ' CD ' HG21 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -62.84 -44.94 94.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.24 -43.37 87.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.456 ' CG1' ' HB2' ' A' ' 40' ' ' CYS . 11.3 t -67.59 -19.63 25.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -76.15 -25.23 55.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.4 mm100 -94.17 -15.3 24.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.415 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -75.15 -65.4 0.89 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 109.264 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -37.93 -59.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.3 -53.76 20.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -56.27 -39.27 72.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 34.6 t -65.3 -61.25 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -44.56 -41.7 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 8.8 t -61.08 -47.67 85.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -52.1 -24.89 7.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.523 ' N ' ' CD1' ' A' ' 64' ' ' ILE . 1.0 OUTLIER -90.91 -144.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.7 mtm-85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 14.7 mmmt -63.26 -71.55 0.16 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 13.6 ptm -49.09 -24.44 1.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 111.02 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 29.0 mt -74.9 -59.26 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -46.18 -26.14 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.259 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.435 ' O ' ' N ' ' A' ' 85' ' ' LYS . 1.0 OUTLIER -92.98 -50.9 5.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.618 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -47.89 -45.11 30.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 57.7 t -63.85 -66.58 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . 0.47 ' HA ' ' CD1' ' A' ' 87' ' ' LEU . 1.2 m-85 -51.72 -20.32 2.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . 0.449 ' C ' ' N ' ' A' ' 87' ' ' LEU . 0.1 OUTLIER -75.37 -70.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 59.4 mm-40 -38.77 -29.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.342 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 84' ' ' PHE . 98.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.2 mt -52.7 -76.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.78 -25.79 3.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.94 -37.79 86.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 0.772 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -62.12 -49.44 75.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.463 HG13 ' CB ' ' A' ' 42' ' ' ALA . 36.7 mt -70.98 -45.13 74.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.5 m -40.85 -42.21 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.56 -43.68 84.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -51.55 -60.67 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.456 HD21 ' CB ' ' A' ' 83' ' ' VAL . 71.3 mt -52.78 -37.71 60.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.43 -46.59 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 13.9 t -45.95 -34.72 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.968 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.461 ' CD1' ' HE3' ' A' ' 35' ' ' MET . 4.7 mt -71.7 -59.97 2.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.2 t -46.92 -27.8 1.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.033 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 37.5 m-80 -110.62 41.11 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.35 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -115.66 145.92 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.5 m -93.2 -43.78 8.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 24.1 mm -105.79 123.07 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.77 92.95 2.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.123 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 27.9 p30 -131.75 169.94 15.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 30' ' ' GLU . 11.1 tt0 -45.05 -53.05 8.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -37.8 -57.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.41 1.069 . . . . 0.0 110.275 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 69.9 t -40.1 -71.04 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.72 -63.94 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -41.14 -52.99 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.331 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -58.8 -58.4 8.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.461 ' HE3' ' CD1' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -42.78 -49.25 5.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.992 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.41 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 21.8 mt -49.68 -37.63 29.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -61.13 -30.61 70.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 15.7 mm-40 -87.35 -27.18 22.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.247 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 61.2 t -81.6 -61.16 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.425 ' SG ' ' N ' ' A' ' 41' ' ' THR . 14.5 p -41.79 -40.14 1.96 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.425 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 15.9 m -53.8 -55.17 28.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.448 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.463 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.63 -51.06 9.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.436 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.67 -44.44 90.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.09 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.46 -31.79 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 41' ' ' THR . 68.6 mt-10 -79.72 4.19 17.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.97 -83.6 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 1.8 m-20 167.17 42.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.6 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 2.9 m -96.69 -174.26 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.429 ' O ' ' N ' ' A' ' 52' ' ' LEU . 6.9 t-20 -101.28 124.02 46.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.434 HG21 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.18 -55.13 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.372 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.434 ' N ' HG21 ' A' ' 50' ' ' ILE . 10.2 mmtm -46.89 -48.94 21.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 49' ' ' ASN . 1.0 OUTLIER -61.61 -38.66 88.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.339 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.6 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 4.9 t -65.33 -25.27 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -86.03 -29.15 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -83.62 -14.07 52.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.176 . . . . 0.0 110.327 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 -58.86 2.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 16.2 ptp180 -39.19 -50.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 8.6 pt-20 -64.66 -56.42 13.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.3 -42.88 15.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' N ' ' A' ' 63' ' ' ALA . 3.1 t -59.07 -63.49 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.41 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 1.2 mtmp? -49.86 -38.8 36.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.78 -29.67 70.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.986 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -70.49 -14.91 62.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.4 mm -108.5 -147.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.4 t0 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.979 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 4.1 mtpt -65.08 -70.73 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 4.9 ptm -56.16 -21.75 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 111.017 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.407 ' N ' ' HG3' ' A' ' 78' ' ' MET . 40.9 mt -74.38 -47.63 39.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -49.63 -25.96 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -92.93 -54.05 3.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.604 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -43.78 -59.14 2.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . 0.456 ' CB ' HD21 ' A' ' 18' ' ' LEU . 76.2 t -42.08 -70.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -43.04 -44.75 4.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.73 -68.35 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 72.6 mm-40 -42.71 -48.16 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 110.315 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.459 ' CD1' HD12 ' A' ' 14' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.1 mt -54.98 -73.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.98 -29.09 1.99 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -54.46 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.234 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 mttm -46.99 -39.62 12.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.428 HG13 ' CB ' ' A' ' 42' ' ' ALA . 23.5 mt -77.29 -43.53 30.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 84.3 m -42.51 -56.0 3.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 0.0 110.398 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.43 -35.38 72.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.93 -53.85 47.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.9 mt -66.2 -36.55 83.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -70.04 -27.22 64.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.107 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.35 -36.25 77.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.468 HD21 ' CG1' ' A' ' 31' ' ' VAL . 7.5 mt -67.78 -52.15 40.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.251 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.3 -27.33 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.5 m-20 -104.83 24.27 12.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -112.09 152.03 28.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.269 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -113.52 -30.36 6.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 27' ' ' ILE . 4.0 mp -69.27 -69.72 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . 0.47 HD11 ' CG ' ' A' ' 76' ' ' ARG . 3.0 mm 56.19 106.13 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . 0.403 ' OD1' ' C ' ' A' ' 28' ' ' ASN . 56.0 p30 -165.52 -169.05 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -59.62 -39.69 85.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -58.16 -50.62 72.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 110.28 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.468 ' CG1' HD21 ' A' ' 21' ' ' LEU . 76.5 t -49.8 -71.1 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.334 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 1.3 tt -40.55 -46.59 2.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -61.13 -49.4 77.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -64.69 -68.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.459 ' N ' ' O ' ' A' ' 31' ' ' VAL . 5.2 tmm? -39.62 -36.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.462 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 7.0 mt -55.84 -51.03 68.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.0 OUTLIER -49.74 -32.31 13.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 33.5 mm-40 -77.99 -27.86 49.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 110.29 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.437 ' N ' ' O ' ' A' ' 36' ' ' LEU . 95.8 t -83.63 -59.36 2.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.7 p -42.35 -39.47 2.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.454 ' CG2' ' OE1' ' A' ' 45' ' ' GLU . 3.0 m -51.06 -55.9 15.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.433 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.428 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.38 -47.51 13.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.455 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -61.38 -35.44 77.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' THR . 11.1 mt -75.04 -32.46 61.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.454 ' OE1' ' CG2' ' A' ' 41' ' ' THR . 31.4 mt-10 -81.73 5.15 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -93.96 -82.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 171.63 40.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.483 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 5.2 m -108.39 175.79 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -86.68 147.34 25.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.448 HG22 ' CD ' ' A' ' 51' ' ' LYS . 1.7 tp -60.86 -40.37 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.448 ' CD ' HG22 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -64.61 -45.58 86.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.242 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 82.5 mt -55.86 -51.13 68.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.483 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 3.9 t -55.59 -18.73 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.423 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 3.4 tttt -85.3 -18.64 33.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' LEU . 19.9 mt-30 -92.02 -14.2 29.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.46 ' CD1' ' HG3' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -81.58 -45.03 16.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.423 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 15.3 ptp180 -55.51 -52.75 62.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.463 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -54.6 -54.11 45.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.463 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -57.4 -23.81 51.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' N ' ' A' ' 63' ' ' ALA . 3.9 t -84.26 -66.9 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.462 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 13.7 mtmt -48.26 -46.46 35.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 7.9 t -56.18 -28.28 57.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.014 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -76.18 -16.17 59.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.1 mm -105.86 -157.37 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.47 ' CG ' HD11 ' A' ' 27' ' ' ILE . 5.2 mtt180 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.433 ' HG2' ' N ' ' A' ' 78' ' ' MET . 2.7 ttmm -74.08 -67.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.433 ' N ' ' HG2' ' A' ' 77' ' ' LYS . 8.4 ptm -54.14 -18.45 3.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 73.3 mt -85.77 -50.14 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -53.91 -22.62 10.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.327 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -93.03 -61.67 1.53 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.606 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.38 -51.05 3.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 69.1 t -51.73 -70.0 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -51.4 -27.75 10.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.06 -23.14 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.46 ' HG3' ' CD1' ' A' ' 56' ' ' LEU . 12.7 tp10 -90.03 -15.79 31.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.989 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.405 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 13' ' ' LYS . 3.3 mm? -42.59 -80.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -44.98 -29.61 2.18 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.66 -39.54 76.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.574 0.808 . . . . 0.0 110.324 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 mttp -64.05 -51.89 61.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.468 HD11 ' CD1' ' A' ' 87' ' ' LEU . 52.6 mt -68.27 -42.82 84.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.497 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.0 OUTLIER -38.82 -54.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.423 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -62.65 -44.55 95.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.982 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -47.83 -71.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 53.9 mt -49.58 -25.93 3.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.447 ' CB ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -65.84 -44.11 86.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.85 -41.72 7.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.005 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.452 HD23 ' CG1' ' A' ' 31' ' ' VAL . 3.9 mt -62.66 -56.99 12.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.3 t -50.68 -24.02 3.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.093 . . . . 0.0 109.998 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 64.6 m-20 -121.52 44.29 2.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.46 158.97 18.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -118.2 -38.21 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.352 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 38.4 mm -75.78 -69.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.4 mm 63.24 96.94 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.9 p30 -165.41 174.77 9.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -38.24 -34.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.582 1.176 . . . . 0.0 110.314 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 1.0 OUTLIER -61.39 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.452 ' CG1' HD23 ' A' ' 21' ' ' LEU . 87.3 t -40.01 -52.98 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.66 -44.34 85.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 93.5 m-20 -62.35 -57.77 10.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.6 -62.28 1.84 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.411 ' CE ' HD13 ' A' ' 21' ' ' LEU . 4.5 tmm? -45.13 -48.97 12.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 6.8 mt -42.92 -55.02 3.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -55.01 12.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -51.09 -37.3 44.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 48.8 t -76.48 -65.15 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 55.8 m -41.55 -36.02 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 108.358 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.4 m -56.18 -54.72 41.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.453 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.91 -48.07 16.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.454 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.1 mm? -60.67 -52.42 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.273 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 17.0 mt -56.55 -38.0 71.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 62.0 mt-10 -77.36 1.08 20.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.403 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.78 -72.24 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 9.3 m-20 165.49 71.45 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.456 HG11 ' CG2' ' A' ' 53' ' ' VAL . 1.8 p -143.9 163.6 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.451 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 47.9 t30 -79.89 156.54 27.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.0 tp -84.06 -40.02 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.423 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 7.9 mmtp -59.95 -37.07 78.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.531 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -80.6 -46.18 16.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.456 ' CG2' HG11 ' A' ' 48' ' ' VAL . 2.2 t -54.34 -22.01 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.6 -24.67 38.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.408 ' O ' ' HG3' ' A' ' 58' ' ' GLU . 0.0 OUTLIER -87.3 -12.55 46.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.85 -55.74 4.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 14.6 ptp180 -46.05 -53.66 9.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.408 ' HG3' ' O ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -54.5 -47.27 73.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.339 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 -63.85 -20.98 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 69.6 t -86.95 -42.57 15.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.22 -21.58 66.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -31.53 62.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -70.31 -13.99 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.454 HG22 ' CG1' ' A' ' 79' ' ' ILE . 1.3 mm -102.86 -152.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.087 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.8 t70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.981 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 77' ' ' LYS . 27.4 ptt180 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 76' ' ' ARG . 23.3 mmtt -60.12 -71.48 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 10.5 ptm -50.79 -26.05 5.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.454 ' CG1' HG22 ' A' ' 64' ' ' ILE . 13.5 mt -68.68 -35.91 72.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -64.49 -26.28 68.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.172 . . . . 0.0 110.302 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -92.64 -54.53 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.87 -53.13 3.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 76.3 t -49.06 -69.91 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -49.36 -42.06 40.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.983 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.66 -38.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 45.2 mm-40 -84.31 -47.65 10.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.296 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.468 ' CD1' HD11 ' A' ' 14' ' ' ILE . 56.4 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.7 mt -59.09 -68.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.424 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -52.8 -19.58 6.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.57 -37.55 62.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 110.335 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.4 -34.89 78.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.471 HG13 ' CB ' ' A' ' 42' ' ' ALA . 6.0 mt -84.63 -46.69 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.5 m -44.78 -35.65 2.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.399 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.44 -40.11 62.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.004 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.62 -64.32 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 mt -54.11 -20.64 6.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.13 -47.81 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.336 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.2 t -47.13 -37.68 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 110.0 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.47 HD21 ' CG1' ' A' ' 31' ' ' VAL . 7.7 mt -66.13 -55.82 14.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -24.36 1.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.002 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.2 m-80 -118.91 40.8 3.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -127.12 132.98 50.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -101.45 -14.61 17.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CG2' ' ND2' ' A' ' 28' ' ' ASN . 44.8 mm -76.51 -73.88 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.9 mm 59.11 97.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . 0.524 ' ND2' ' CG2' ' A' ' 26' ' ' ILE . 12.5 p30 -162.04 -179.07 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . 0.42 ' O ' ' ND2' ' A' ' 33' ' ' ASN . 16.5 tt0 -50.34 -29.59 10.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.127 . . . . 0.0 110.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.12 -63.11 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.47 ' CG1' HD21 ' A' ' 21' ' ' LEU . 60.4 t -40.36 -55.26 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -55.39 -49.33 72.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . 0.42 ' ND2' ' O ' ' A' ' 29' ' ' GLU . 94.2 m-20 -55.56 -58.54 7.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.248 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.94 -62.48 1.67 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.453 ' HE3' ' CD1' ' A' ' 21' ' ' LEU . 1.0 OUTLIER -44.45 -46.22 9.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 39' ' ' VAL . 9.0 mt -48.87 -55.49 11.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.09 -48.24 8.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.5 mm-40 -63.91 -34.31 77.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.449 ' N ' ' O ' ' A' ' 36' ' ' LEU . 45.7 t -74.37 -68.08 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.242 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 36' ' ' LEU . 13.7 p -42.31 -36.12 1.17 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 108.27 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 45' ' ' GLU . 2.2 m -56.67 -49.25 75.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.71 -47.38 30.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.342 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.459 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.3 mm? -65.04 -53.77 40.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.77 -27.32 40.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' THR . 2.6 mt-10 -77.74 -0.39 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -105.39 10.6 33.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 61.59 42.01 11.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.558 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 2.7 m -85.38 -163.25 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -109.12 118.85 37.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.432 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -46.51 -56.18 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.432 ' N ' HG23 ' A' ' 50' ' ' ILE . 2.6 mmtp -40.5 -51.65 2.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.524 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.1 OUTLIER -63.84 -49.72 71.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.558 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 4.4 t -51.0 -27.4 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.25 -38.99 60.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.401 ' O ' ' OE2' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.99 -13.67 60.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 110.312 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.43 -66.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 2.9 ptt85 -40.59 -55.54 2.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.277 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -52.88 -52.39 57.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 3.2 m-20 -56.38 -33.22 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 20.5 t -73.28 -64.36 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.43 -41.67 30.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -53.3 -40.7 64.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.99 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -64.24 -13.25 48.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.458 HG23 ' CG1' ' A' ' 79' ' ' ILE . 1.2 mm -109.0 -155.07 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 109.32 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.421 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 6.6 ptt180 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.421 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.1 OUTLIER -72.26 -69.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.42 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 9.9 ptm -51.79 -25.97 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.458 ' CG1' HG23 ' A' ' 64' ' ' ILE . 24.6 mt -73.18 -23.3 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 3.4 pt20 -71.68 -26.68 62.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -42.15 9.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.562 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.28 -63.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 48.1 t -51.69 -58.62 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -46.23 -47.35 17.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.54 -65.7 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -39.36 -49.49 2.0 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.258 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.9 mt -52.65 -74.39 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -45.12 -25.16 0.99 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.5 1.125 . . . . 0.0 111.055 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.84 -51.22 60.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 0.78 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.34 -55.72 19.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.458 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.9 mt -63.48 -49.83 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.49 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -38.5 -54.98 1.46 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.401 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.57 -40.45 91.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.968 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -54.34 -63.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 46.1 mt -51.11 -51.72 50.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.7 mmt180 -56.46 -28.1 58.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.94 -25.18 64.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.048 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.445 HD12 ' CE ' ' A' ' 35' ' ' MET . 1.7 mt -84.86 -61.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.7 t -44.52 -30.25 0.85 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.966 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 53.2 m-20 -80.89 -41.99 22.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -57.01 173.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -128.72 -43.65 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.382 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.9 mp -58.55 -64.98 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 5.7 mm 60.89 92.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -143.33 -165.1 2.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.8 tt0 -55.05 -60.07 3.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -39.62 -59.54 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.433 ' CG1' HD21 ' A' ' 21' ' ' LEU . 67.2 t -39.37 -70.83 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.341 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.65 -64.38 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -41.45 -53.92 3.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.15 -56.22 24.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.445 ' CE ' HD12 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -47.45 -48.62 26.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.468 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 18.2 mt -52.23 -30.32 26.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -28.03 63.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 35' ' ' MET . 8.6 mm-40 -90.99 -21.51 21.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 61.4 t -90.26 -58.99 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.2 p -42.1 -38.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 108.317 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 44' ' ' LEU . 2.2 m -58.61 -55.49 34.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.403 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.81 -49.8 5.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.45 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.4 mm? -60.6 -40.05 90.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 41' ' ' THR . 4.3 mt -70.11 -27.26 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 41' ' ' THR . 18.8 mt-10 -84.04 4.83 28.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -99.26 -86.5 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.2 t0 175.49 39.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.537 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.0 m -96.01 -174.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.427 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 53.7 t30 -100.65 137.41 39.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.5 tp -50.22 -43.09 21.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.427 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 2.0 mptt -63.37 -45.31 91.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -56.7 -43.25 80.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.108 . . . . 0.0 109.231 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.537 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 15.3 t -68.36 -21.29 26.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -78.89 -41.31 30.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.44 ' HA ' ' CG ' ' A' ' 58' ' ' GLU . 6.5 mm100 -78.76 -14.86 59.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.39 -66.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 1.4 ptt180 -39.89 -59.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.304 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.44 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -49.93 -52.05 36.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -55.37 -39.72 70.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.406 ' CG2' ' OE1' ' A' ' 86' ' ' GLU . 24.5 t -68.86 -43.95 82.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.468 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 0.7 OUTLIER -64.68 -27.05 68.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.336 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.52 -17.89 46.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.999 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -74.85 -16.61 60.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 0.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.6 mm -99.44 -147.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 7.9 t0 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.99 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.427 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 5.6 ptt180 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.427 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.0 OUTLIER -70.83 -65.65 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 5.5 ptm -58.73 -20.96 53.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 22.0 mt -75.89 -43.4 39.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -50.84 -24.73 3.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -92.94 -48.07 6.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.604 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.36 -36.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.6 t -68.88 -70.17 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.67 -36.68 7.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.25 -29.59 33.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . 0.406 ' OE1' ' CG2' ' A' ' 60' ' ' VAL . 0.1 OUTLIER -90.26 -26.54 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.993 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LYS . 26.1 t0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 13' ' ' LYS . 4.3 mm? -41.63 -71.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.72 -34.12 6.78 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.36 -32.01 66.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.786 . . . . 0.0 110.301 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' LEU . 10.2 mttt -69.59 -44.56 70.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.459 HG13 ' CB ' ' A' ' 42' ' ' ALA . 18.1 mt -75.4 -44.25 42.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.8 m -42.03 -33.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 27.2 t -73.35 -49.07 29.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.043 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -48.5 -70.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 72.0 mt -43.18 -39.93 3.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.74 -47.2 70.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 110.325 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.6 t -46.88 -34.71 5.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.443 HD11 ' CE ' ' A' ' 35' ' ' MET . 9.0 mt -72.5 -55.58 6.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 5.7 t -49.53 -23.31 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 69.8 m-20 -118.34 43.77 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -116.86 151.96 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.1 m -101.52 -39.4 7.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 110.421 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 15.0 mm -109.58 117.48 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.3 mm -102.79 91.57 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . 0.4 ' C ' ' OD1' ' A' ' 28' ' ' ASN . 39.9 p30 -129.79 -175.48 3.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 109.258 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -59.2 -49.21 78.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -58.46 2.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.436 ' CG1' HD23 ' A' ' 21' ' ' LEU . 89.1 t -46.68 -55.78 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -54.76 -45.41 74.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 90.5 m-20 -60.11 -61.65 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.17 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -51.26 -59.33 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.443 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.8 tmm? -50.98 -43.47 60.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.97 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.2 mt -50.15 -55.42 15.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -61.67 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 78.6 mm-40 -48.26 -35.28 11.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.457 ' N ' ' O ' ' A' ' 36' ' ' LEU . 51.1 t -75.92 -64.16 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 36' ' ' LEU . 97.5 m -41.58 -43.66 2.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 108.269 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.437 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 2.0 m -53.62 -51.6 62.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.95 -49.87 15.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.438 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -60.36 -53.0 62.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.4 mt -55.94 -32.32 63.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 109.343 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.437 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 58.6 mt-10 -82.18 4.05 24.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.08 -80.67 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.8 t70 179.7 68.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.467 ' CG2' ' N ' ' A' ' 49' ' ' ASN . 1.4 p -144.76 163.72 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.467 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 2.3 t-20 -95.24 139.92 30.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.4 tp -54.66 -41.35 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.418 ' HD2' ' N ' ' A' ' 51' ' ' LYS . 3.9 mptt -58.01 -35.37 71.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 12.0 mt -76.35 -50.44 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.466 ' CG2' HG12 ' A' ' 48' ' ' VAL . 6.4 t -58.45 -17.31 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -33.28 59.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -84.97 -17.86 36.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 110.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.28 -66.34 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 1.1 ptt85 -38.58 -57.05 1.22 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.436 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -53.65 -56.2 19.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.436 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.8 OUTLIER -45.18 -46.37 12.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.309 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 77.8 t -68.2 -47.9 76.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.88 -23.19 6.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 12.9 t -78.42 -30.61 47.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.024 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -67.0 -18.58 65.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.402 HG23 ' CG1' ' A' ' 79' ' ' ILE . 2.2 mm -96.27 -143.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 41.9 t0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -180.0 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 80' ' ' GLN . 4.6 mtpp -74.31 -71.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 10.3 ptm -51.7 -24.35 5.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 110.963 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.402 ' CG1' HG23 ' A' ' 64' ' ' ILE . 20.3 mt -79.06 -25.15 12.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 0.3 OUTLIER -79.27 -29.38 42.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -92.87 -26.74 17.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.575 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -59.14 -61.13 2.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.251 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.1 t -51.29 -57.2 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.095 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -54.23 -49.94 68.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.77 -38.64 7.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 14.2 mm-40 -72.33 -51.03 22.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.328 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 74.4 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 -179.988 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . 0.441 ' O ' ' NZ ' ' A' ' 13' ' ' LYS . 4.0 m-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.419 ' C ' ' N ' ' A' ' 12' ' ' ARG . 7.1 mt -60.62 -75.73 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.12 -26.6 0.35 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -62.42 -62.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 0.0 110.282 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.441 ' NZ ' ' O ' ' A' ' 9' ' ' ASP . 25.2 mtmm -46.36 -56.16 6.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 42' ' ' ALA . 12.3 mt -59.29 -52.26 62.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.504 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -40.22 -45.69 2.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -57.69 -44.7 86.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.068 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -57.92 -62.57 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.1 mt -52.75 -24.64 9.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -66.77 -51.61 53.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 6.5 t -44.96 -38.06 4.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.48 ' CD1' ' CE ' ' A' ' 35' ' ' MET . 1.4 mt -65.29 -62.36 1.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.6 t -48.51 -23.7 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.9 m-20 -118.25 37.1 4.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -101.36 170.08 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.9 m -129.45 -43.21 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 110.414 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.3 mp -76.59 -58.33 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . 0.468 HD11 ' CG ' ' A' ' 76' ' ' ARG . 7.5 mm 52.79 99.65 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.69 -166.72 2.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -58.1 -38.75 77.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.8 tp10 -58.8 -58.18 9.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.308 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.402 ' C ' ' O ' ' A' ' 30' ' ' GLU . 41.7 t -39.66 -66.43 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 1.1 tt -48.51 -57.88 5.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -46.65 -49.62 18.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.77 -60.45 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.48 ' CE ' ' CD1' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -41.67 -45.94 3.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 40' ' ' CYS . 29.8 mt -51.05 -55.71 16.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.53 -24.9 2.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 64.6 mm-40 -89.35 -36.22 15.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 56.7 t -76.64 -61.06 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.427 ' SG ' ' N ' ' A' ' 41' ' ' THR . 12.8 p -41.81 -40.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.315 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.427 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 2.1 m -53.33 -56.82 13.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.37 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.465 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.59 -51.46 6.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.434 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.66 -50.6 73.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -57.42 -29.4 64.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.4 mt-10 -82.74 4.29 25.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -100.98 -81.02 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 13.5 t0 177.31 70.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.423 ' CG2' HG21 ' A' ' 53' ' ' VAL . 1.8 p -140.1 159.9 26.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 23.7 t30 -83.78 146.37 28.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.8 tp -61.15 -40.03 84.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.48 -39.5 94.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 15.8 mt -69.7 -46.5 65.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.423 HG21 ' CG2' ' A' ' 48' ' ' VAL . 7.9 t -62.47 -18.02 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.67 -23.4 39.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.4 mm-40 -91.65 -15.37 28.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.43 -49.89 12.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 10.1 ptp180 -46.34 -54.21 9.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 62' ' ' SER . 6.8 pt-20 -59.8 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -44.68 -26.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 24.7 t -87.11 -50.42 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.33 -21.08 61.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -77.11 -0.08 23.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -119.59 22.58 11.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.1 mm -127.02 -165.04 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 26.6 t0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.26 -179.999 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.468 ' CG ' HD11 ' A' ' 27' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 5.8 mmpt? -67.15 -71.86 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 12.3 ptm -51.07 -24.43 3.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.407 ' N ' ' HG3' ' A' ' 78' ' ' MET . 50.0 mt -73.87 -56.81 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -46.73 -24.78 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -92.31 -48.59 6.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -46.12 -64.22 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 74.0 t -50.75 -59.14 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -45.07 -49.44 11.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -43.75 -64.26 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.16 -47.62 45.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.291 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 23.9 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.302 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.5 t0 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 13' ' ' LYS . 7.2 mt -52.16 -78.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.58 -33.05 4.39 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.474 1.108 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.92 -35.52 80.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 0.745 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 10' ' ' LEU . 3.0 mttp -63.08 -58.59 6.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.468 HG13 ' CB ' ' A' ' 42' ' ' ALA . 51.0 mt -62.13 -38.44 80.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.7 m -45.0 -55.42 5.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.431 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.2 -29.5 65.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.995 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -69.8 -62.81 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.097 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.437 ' HB3' ' CG ' ' A' ' 80' ' ' GLN . 93.4 mt -59.27 -37.35 77.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.9 mmt180 -67.09 -34.25 77.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.36 -36.98 54.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.981 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' ALA . 2.8 mt -64.8 -66.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.92 -28.2 1.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 60.7 m-80 -106.91 40.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -116.09 -169.7 1.66 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -147.54 -45.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.0 mp -69.6 -62.44 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.1 mm 57.66 102.55 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -163.53 -167.0 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -54.89 -45.11 74.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.39 -60.25 3.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.486 1.116 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 53.7 t -39.98 -69.61 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -44.22 -55.95 4.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -49.83 -56.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.336 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.06 -65.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 4.3 tmm? -44.02 -47.1 8.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 111.008 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 6.5 mt -44.72 -54.36 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.32 -61.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 9.6 mm-40 -45.22 -30.08 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 61.2 t -82.85 -61.19 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.463 ' HB3' ' CG1' ' A' ' 53' ' ' VAL . 73.1 m -42.14 -39.0 1.86 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 108.338 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.9 m -59.2 -53.29 59.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.415 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.6 -50.56 23.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.435 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.4 mm? -58.28 -41.39 84.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 12.4 mt -66.99 -33.58 75.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 58.1 mt-10 -79.84 4.26 17.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.57 -81.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 13.4 m-20 169.75 41.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.574 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.8 m -95.09 -172.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.471 ' HB3' ' CG ' ' A' ' 52' ' ' LEU . 40.7 t30 -100.77 130.47 46.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.9 tp -46.93 -52.45 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.438 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 15.4 mmtt -55.75 -46.17 77.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.471 ' CG ' ' HB3' ' A' ' 49' ' ' ASN . 49.4 mt -54.59 -52.95 60.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.574 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 13.8 t -56.36 -24.01 17.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.63 -22.81 25.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -96.12 -13.56 23.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.346 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.3 OUTLIER -78.64 -53.05 7.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.406 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 18.4 ptt180 -43.75 -52.26 6.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.407 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -62.17 -56.63 16.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 110.309 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -51.29 -27.27 9.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.332 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 5.6 t -81.86 -50.98 15.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -59.96 -30.28 68.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.97 -27.79 66.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.011 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -73.46 -9.73 58.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.2 mm -109.86 -157.42 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 4.6 t70 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 -179.973 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.3 mtt180 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.82 -70.99 0.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.3 ptm -50.78 -23.62 2.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 54.6 mt -76.03 -48.01 30.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 18' ' ' LEU . 1.2 tt0 -61.61 -18.13 58.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.6 t-160 -91.11 -57.04 2.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.598 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.84 -52.58 5.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 97.9 t -56.65 -71.36 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -38.31 -45.65 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.987 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -63.73 0.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -49.89 -52.43 33.04 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 91.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 179.998 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.9 t0 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.516 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.7 -55.16 18.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.307 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.29 -31.25 69.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.464 1.103 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.37 -34.53 72.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 0.788 . . . . 0.0 110.343 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.3 mtpp -58.87 -39.0 80.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.467 HG13 ' CB ' ' A' ' 42' ' ' ALA . 40.6 mt -85.84 -34.52 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 93.6 m -44.96 -39.54 5.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.82 -36.85 70.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.958 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -59.28 -65.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.401 HD12 ' CA ' ' A' ' 80' ' ' GLN . 42.7 mt -49.01 -28.96 4.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.58 -49.31 75.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -33.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.021 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.464 ' CD1' ' HE3' ' A' ' 35' ' ' MET . 4.4 mt -73.46 -54.66 7.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.4 t -49.55 -24.32 2.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.011 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 43.3 m-80 -115.15 36.91 3.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -112.89 148.9 33.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.249 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.5 m -99.53 -39.17 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.458 ' O ' ' CG2' ' A' ' 31' ' ' VAL . 12.2 mm -111.67 120.65 62.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.2 mm -103.89 91.93 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.375 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 43.5 p30 -131.28 -172.28 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.327 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -58.01 -47.71 82.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.414 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.7 tp10 -44.88 -64.21 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.458 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 88.3 t -39.37 -70.87 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -44.74 -61.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -43.38 -55.04 4.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.58 -47.74 78.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.464 ' HE3' ' CD1' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -57.19 -41.9 80.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 22.4 mt -59.96 -20.6 58.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.46 -39.39 77.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -84.25 -22.99 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 61.6 t -82.19 -57.89 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 17.2 p -42.39 -40.14 2.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 108.304 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.5 m -55.82 -53.88 51.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.427 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.91 -50.85 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.432 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.6 -47.73 83.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.62 -31.88 71.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.348 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -85.49 4.13 37.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.79 -87.47 0.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 31.8 t0 -178.99 60.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.469 ' CG1' HG21 ' A' ' 53' ' ' VAL . 54.3 t -125.23 159.74 31.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -85.86 154.32 21.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -58.34 -41.46 81.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 2.0 mmmt -64.54 -43.53 93.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 1.4 mm? -63.91 -52.43 59.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.469 HG21 ' CG1' ' A' ' 48' ' ' VAL . 16.8 t -54.5 -21.69 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -90.06 -24.13 21.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.9 pt20 -85.74 -15.04 43.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.261 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.8 OUTLIER -83.6 -58.5 2.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.419 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 16.0 ptp180 -38.28 -49.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.42 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -64.26 -56.59 13.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 110.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.42 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -47.41 -26.51 1.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 9.2 t -79.97 -54.72 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -61.33 -26.46 67.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.73 -21.45 60.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.013 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -76.27 -24.43 54.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.432 ' CD1' HG12 ' A' ' 79' ' ' ILE . 1.3 mm -98.03 -142.25 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.56 1.162 . . . . 0.0 109.264 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 80' ' ' GLN . 0.3 OUTLIER -64.7 -71.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.404 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 11.0 ptm -50.99 -23.3 2.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . 0.432 HG12 ' CD1' ' A' ' 64' ' ' ILE . 23.7 mt -81.22 -28.37 10.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 77' ' ' LYS . 1.1 pp0? -78.79 -24.29 44.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . 0.401 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 2.1 t-80 -93.06 -35.25 13.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.609 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -52.16 -49.45 63.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 43.7 t -64.24 -52.37 56.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -51.64 -33.52 33.81 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.447 1.092 . . . . 0.0 110.97 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.65 -25.65 49.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -74.89 -10.29 59.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 39.2 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 179.983 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.1 mt -50.95 -79.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.6 -28.23 0.6 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.82 -53.25 57.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 0.754 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -49.65 -63.25 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.252 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.458 HD11 ' CD1' ' A' ' 87' ' ' LEU . 18.0 mt -56.18 -47.91 80.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.502 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.3 m -43.04 -50.95 5.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 44.2 t -63.67 -32.7 74.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -64.47 -41.99 96.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.404 ' CD2' HG22 ' A' ' 83' ' ' VAL . 14.5 mt -72.0 -37.94 69.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.6 mmm180 -70.11 -24.38 63.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -59.64 -40.91 89.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.985 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 24' ' ' ALA . 5.7 mt -62.71 -54.56 37.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.77 -29.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -82.28 -40.9 20.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -61.22 137.1 58.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 19.9 m -85.25 -34.78 21.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 28.4 mm -100.57 125.74 54.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.8 mm -110.32 96.75 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -133.97 -158.26 0.87 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . 0.424 ' O ' ' C ' ' A' ' 30' ' ' GLU . 0.7 OUTLIER -67.85 -55.42 12.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.424 ' C ' ' O ' ' A' ' 29' ' ' GLU . 1.1 tt0 -37.02 -51.23 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.432 ' CG1' ' CD2' ' A' ' 21' ' ' LEU . 77.2 t -48.32 -57.8 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -52.9 -51.39 61.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -49.97 -57.36 7.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.48 -61.37 2.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.453 ' O ' ' N ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -46.55 -52.32 13.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 39' ' ' VAL . 10.6 mt -44.16 -57.51 3.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -33.78 15.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 109.258 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 31.6 mm-40 -78.79 -26.02 44.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 36' ' ' LEU . 54.9 t -83.5 -64.87 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 13.8 p -42.69 -35.26 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.316 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.6 m -49.87 -54.74 17.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.35 -56.18 5.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.4 ' H ' ' CD2' ' A' ' 43' ' ' LEU . 3.0 mm? -52.95 -51.54 61.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 13.9 mt -57.63 -38.11 74.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 56.7 mt-10 -80.96 4.41 19.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.27 -86.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 1.8 t0 172.61 41.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.486 HG12 ' CD2' ' A' ' 52' ' ' LEU . 2.9 t -106.75 154.88 7.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.428 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 37.7 t30 -69.78 126.79 30.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . 0.433 HG21 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -52.39 -55.56 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.433 ' N ' HG21 ' A' ' 50' ' ' ILE . 19.0 mmtm -42.36 -53.61 4.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.581 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -62.28 -45.63 92.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.945 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.459 HG21 ' CG1' ' A' ' 48' ' ' VAL . 2.3 t -50.28 -38.61 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . 0.425 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 10.1 ttpt -70.28 -25.13 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . 0.458 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -85.85 -13.86 46.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.264 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -83.36 -57.82 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.425 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 16.3 ptp180 -38.27 -48.98 1.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' N ' ' A' ' 61' ' ' LYS . 7.8 pt-20 -63.5 -56.45 15.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.417 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.34 -33.55 3.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 54.3 t -74.02 -39.71 51.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.1 OUTLIER -70.32 -19.57 63.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.26 1.57 24.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -120.96 22.11 11.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.1 mm -126.0 -166.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.417 ' NH1' ' HB2' ' A' ' 21' ' ' LEU . 13.7 mmm180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.15 -71.41 0.33 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 10.1 ptm -53.6 -26.97 24.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 111.041 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 63.2 mt -69.76 -49.64 56.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -60.19 -19.94 56.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -54.06 3.91 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 0.0 109.623 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.85 -62.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.294 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . 0.404 HG22 ' CD2' ' A' ' 18' ' ' LEU . 66.2 t -42.41 -70.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -47.24 -52.92 14.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -67.23 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 67.8 mm-40 -39.67 -55.01 1.97 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . 0.458 ' CD1' HD11 ' A' ' 14' ' ' ILE . 58.1 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.3 mt -56.15 -73.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.72 -27.72 9.77 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -17.99 65.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 0.771 . . . . 0.0 110.32 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -79.6 -33.8 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.458 HG13 ' CB ' ' A' ' 42' ' ' ALA . 46.4 mt -90.97 -46.84 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.9 m -39.46 -33.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.402 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.4 t -80.26 -46.48 16.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -47.3 -63.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 mt -49.96 -43.24 50.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.422 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -55.61 -44.77 77.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.1 t -41.52 -28.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.455 HD21 ' CG1' ' A' ' 31' ' ' VAL . 10.2 mt -77.32 -63.88 1.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -39.21 -30.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.939 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 21' ' ' LEU . 61.2 t-20 -83.95 -50.88 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -47.1 155.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -115.12 -39.25 3.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.413 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.8 mp -62.57 -59.03 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 4.6 mm 53.86 81.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 3.7 p30 -132.31 -169.21 2.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -53.13 -53.89 43.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -46.09 -58.52 3.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.274 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.455 ' CG1' HD21 ' A' ' 21' ' ' LEU . 53.8 t -40.05 -70.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -45.05 -56.67 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -47.34 -51.88 18.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.32 -62.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -44.71 -52.4 8.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 39' ' ' VAL . 8.9 mt -41.07 -56.16 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.72 -49.26 19.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 47.8 mm-40 -57.7 -30.08 65.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.417 ' N ' ' O ' ' A' ' 36' ' ' LEU . 58.9 t -83.09 -60.01 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 58.8 m -42.06 -37.68 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 44' ' ' LEU . 5.7 m -57.21 -54.15 50.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.28 -47.67 2.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.1 mm? -60.2 -47.18 87.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.105 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 41' ' ' THR . 27.8 mt -62.81 -40.51 97.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 88.1 mt-10 -74.67 -1.35 21.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.49 -85.92 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.5 t70 176.18 63.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.473 ' CG1' HG22 ' A' ' 53' ' ' VAL . 72.0 t -133.73 151.91 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -67.28 142.44 56.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.8 tp -67.61 -39.56 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp -61.39 -43.2 99.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.541 ' CD1' ' C ' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -74.68 -40.74 61.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.473 HG22 ' CG1' ' A' ' 48' ' ' VAL . 2.1 t -58.66 -34.59 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.0 mttt -78.65 -15.31 58.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -13.84 38.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.09 -56.48 4.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 6.8 ptm180 -39.42 -52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.5 pt-20 -61.53 -56.89 15.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . 0.414 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -50.55 -25.99 4.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.238 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.429 ' O ' ' N ' ' A' ' 63' ' ' ALA . 4.7 t -83.94 -56.45 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -42.71 -35.87 1.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.95 -47.65 77.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.984 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -62.65 -17.9 61.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.7 mm -94.8 -144.75 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 3.8 t0 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.979 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.405 ' HG2' ' N ' ' A' ' 78' ' ' MET . 0.0 OUTLIER -72.21 -63.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' MET . . . . . 0.405 ' N ' ' HG2' ' A' ' 77' ' ' LYS . 10.9 ptm -58.61 -22.91 57.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.99 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 46.4 mt -77.39 -43.79 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -56.12 -28.83 59.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -86.58 -46.68 9.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.557 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -45.21 -66.08 0.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 109.264 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 56.1 t -43.04 -63.51 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -50.32 -34.51 23.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.06 -35.67 64.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -88.89 -44.87 10.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.98 -64.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.337 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -55.68 -21.96 30.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -79.05 -26.18 43.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.282 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -71.56 -28.3 63.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.473 HG13 ' CB ' ' A' ' 42' ' ' ALA . 27.4 mt -94.82 -49.61 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.5 m -39.77 -43.82 1.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -66.76 -44.68 80.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.956 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.41 -60.58 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.5 mt -53.54 -34.19 57.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.44 -49.78 72.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.317 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.95 -30.72 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.004 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.463 HD21 ' CG1' ' A' ' 31' ' ' VAL . 3.3 mt -73.55 -53.64 10.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' SER . . . . . 0.439 ' O ' ' NH2' ' A' ' 76' ' ' ARG . 7.6 t -50.96 -25.34 4.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 110.044 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 46.6 t-20 -89.64 -36.17 15.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.32 142.26 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -108.5 -22.75 12.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.371 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 5.0 mp -77.12 -55.82 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ILE . . . . . 0.473 ' CD1' ' HD2' ' A' ' 76' ' ' ARG . 3.2 mm 53.48 79.67 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 52.6 p30 -127.81 -171.55 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -57.19 -44.42 83.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' GLU . . . . . 0.411 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.5 tt0 -53.37 -57.55 10.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' VAL . . . . . 0.463 ' CG1' HD21 ' A' ' 21' ' ' LEU . 58.7 t -38.99 -60.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.08 -60.14 3.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.292 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.1 m-20 -40.57 -55.57 2.3 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.8 -54.08 50.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' MET . . . . . 0.43 ' CE ' HD12 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -50.97 -47.42 61.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' LEU . . . . . 0.44 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 16.0 mt -54.55 -33.3 59.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.82 -29.52 64.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -88.11 -25.04 23.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' VAL . . . . . 0.423 ' N ' ' O ' ' A' ' 35' ' ' MET . 60.6 t -87.08 -60.69 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' CYS . . . . . 0.434 ' SG ' ' N ' ' A' ' 41' ' ' THR . 13.7 p -42.68 -40.28 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' THR . . . . . 0.454 ' O ' ' N ' ' A' ' 44' ' ' LEU . 2.9 m -53.68 -54.56 36.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ALA . . . . . 0.473 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.54 -47.58 10.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' LEU . . . . . 0.454 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -61.58 -37.45 83.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 41' ' ' THR . 10.8 mt -73.29 -30.66 63.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 41' ' ' THR . 45.6 mt-10 -80.06 4.5 16.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.2 -85.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.4 t0 171.99 40.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' VAL . . . . . 0.484 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.9 m -99.16 -176.37 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' ASN . . . . . 0.46 ' CB ' ' CD1' ' A' ' 52' ' ' LEU . 49.0 t30 -91.93 134.75 34.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.2 tp -55.84 -42.17 69.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' LYS . . . . . 0.431 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 13.3 mmtt -62.51 -45.76 91.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' LEU . . . . . 0.46 ' CD1' ' CB ' ' A' ' 49' ' ' ASN . 4.4 mt -57.3 -50.67 72.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' VAL . . . . . 0.484 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 4.1 t -56.32 -30.44 30.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -69.03 -32.28 71.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 29.7 mm-40 -84.67 -14.29 48.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' LEU . . . . . 0.458 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -74.85 -63.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ARG . . . . . 0.458 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.8 OUTLIER -34.44 -69.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 61' ' ' LYS . 3.1 pt-20 -45.97 -57.46 4.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.249 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -45.17 -46.79 12.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.48 ' O ' ' CD1' ' A' ' 64' ' ' ILE . 91.0 t -61.87 -36.32 73.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.37 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.0 OUTLIER -80.51 -9.23 59.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.2 OUTLIER -87.67 -17.24 32.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' ALA . . . . . 0.4 ' O ' ' CD1' ' A' ' 64' ' ' ILE . . . -107.08 39.55 1.85 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 60' ' ' VAL . 1.1 mm -134.26 -159.66 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 20.6 t0 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.976 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' ARG . . . . . 0.473 ' HD2' ' CD1' ' A' ' 27' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.246 -0.279 . . . . 0.0 110.246 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 80' ' ' GLN . 33.2 mmtt -74.73 -70.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 11.1 ptm -48.95 -25.87 2.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 43.8 mt -79.41 -33.19 15.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 77' ' ' LYS . 12.9 mt-30 -71.34 -23.28 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.307 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -88.97 -47.23 8.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.596 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.27 -68.02 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 72.3 t -42.1 -66.89 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.87 -49.44 4.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -49.04 -63.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.73 -20.61 3.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -178.54 115.62 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.753 . . . . 0.0 109.998 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.37 150.97 23.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.944 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 78.67 166.82 31.01 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -141.92 99.95 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.014 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 17.2 t -177.35 -48.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.005 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.472 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 155.02 -103.95 0.24 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.44 1.088 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.472 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 81.39 -75.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -45.95 -28.72 1.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.422 ' O ' ' N ' ' A' ' 13' ' ' LYS . 7.7 mt -56.46 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.83 -24.44 4.25 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.7 -30.58 65.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 0.0 110.262 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.4 mtpp -72.24 -35.41 68.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.464 HG13 ' CB ' ' A' ' 42' ' ' ALA . 41.1 mt -84.89 -45.11 17.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -38.84 -60.84 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.34 -40.46 35.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.35 -64.84 0.78 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.6 mt -54.58 -35.79 63.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.333 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.8 mmt180 -65.32 -22.89 66.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.1 -17.15 63.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.957 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.46 HD23 ' CG1' ' A' ' 31' ' ' VAL . 8.8 mt -83.39 -59.3 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 6.6 p -38.84 -34.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.8 t30 -80.77 -48.33 12.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -48.84 148.1 2.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.2 m -114.81 -31.89 5.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 20.8 mm -65.27 -68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.0 mm 64.04 101.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 48.5 p30 -154.09 178.47 9.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 21.1 tt0 -48.22 -45.53 34.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.73 -54.32 35.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.46 ' CG1' HD23 ' A' ' 21' ' ' LEU . 53.0 t -44.26 -71.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.38 -53.35 6.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.1 t30 -50.63 -50.61 53.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -64.3 -64.37 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.409 ' N ' ' O ' ' A' ' 31' ' ' VAL . 4.4 tmm? -45.38 -35.33 3.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.45 ' O ' ' N ' ' A' ' 39' ' ' VAL . 6.4 mt -56.82 -51.31 69.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.6 -21.99 2.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -90.01 -25.63 20.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.45 ' N ' ' O ' ' A' ' 36' ' ' LEU . 99.3 t -90.53 -58.65 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.4 p -41.66 -35.7 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.426 ' O ' ' N ' ' A' ' 44' ' ' LEU . 1.3 m -56.1 -60.85 2.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.464 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.88 -52.2 3.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.431 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -57.15 -44.84 83.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 41' ' ' THR . 9.7 mt -64.12 -33.7 76.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 41' ' ' THR . 32.0 mt-10 -82.17 4.23 24.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.49 -57.05 2.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.8 OUTLIER 158.9 -27.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.404 ' C ' ' O ' ' A' ' 47' ' ' ASP . 25.2 t -39.88 142.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -73.28 140.65 46.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -53.48 -39.19 35.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.301 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 12.7 mptt -57.85 -32.2 67.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 63.6 mt -79.25 -54.06 6.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.456 ' CG1' ' HB2' ' A' ' 40' ' ' CYS . 15.2 t -54.97 -22.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.03 -21.58 40.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.5 pt20 -96.41 -13.07 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -78.7 -51.11 10.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.431 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 7.8 ptt85 -45.69 -51.48 12.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.339 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 57' ' ' ARG . 7.7 pt-20 -62.63 -56.35 18.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.402 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -51.33 -27.3 9.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.319 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.451 ' O ' ' N ' ' A' ' 63' ' ' ALA . 41.8 t -84.53 -62.62 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -38.81 34.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 5.7 t -70.48 -26.1 63.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -70.15 -15.55 62.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.448 HG22 ' CE ' ' A' ' 78' ' ' MET . 2.1 mm -104.9 -143.3 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 33.6 t0 -175.98 84.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.251 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -92.46 -21.34 20.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -56.22 -26.26 50.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -163.41 99.67 0.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.463 ' HE2' ' CG ' ' A' ' 75' ' ' LYS . 0.1 OUTLIER -146.89 99.4 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 111.015 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.405 ' O ' ' O ' ' A' ' 69' ' ' MET . . . -43.14 -91.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -175.96 145.15 0.64 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.992 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 169.87 133.47 1.6 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.0 mp -49.67 -24.26 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 0.736 . . . . 0.0 109.263 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' O ' ' N ' ' A' ' 77' ' ' LYS . 28.8 t30 -56.44 -48.84 76.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.501 ' O ' ' CD1' ' A' ' 79' ' ' ILE . 5.6 mttp -44.83 -53.12 7.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.81 -27.82 69.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.0 OUTLIER -77.08 -65.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.493 ' O ' ' CB ' ' A' ' 82' ' ' ALA . 4.7 ptm -52.48 -23.62 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.501 ' CD1' ' O ' ' A' ' 75' ' ' LYS . 40.9 mt -81.02 -50.95 16.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -59.17 -30.66 68.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.253 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.447 ' O ' ' N ' ' A' ' 85' ' ' LYS . 0.3 OUTLIER -88.1 -41.84 12.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.152 . . . . 0.0 109.577 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . 0.493 ' CB ' ' O ' ' A' ' 78' ' ' MET . . . -44.8 -58.85 2.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 79.4 t -57.13 -65.34 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.152 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -45.8 -24.95 0.44 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.933 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER -80.6 -52.68 7.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 28.4 mm-40 -50.25 -39.03 43.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.37 -29.92 37.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 43.7 t -73.53 -33.65 40.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.81 -81.82 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 27.2 m 41.17 49.81 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 66.32 91.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 2.6 t -47.98 156.29 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.607 ' CG ' ' N ' ' A' ' 94' ' ' SER . 9.1 p90 -91.07 -44.42 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.988 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.607 ' N ' ' CG ' ' A' ' 93' ' ' TYR . 7.3 t 168.19 45.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -102.98 -146.2 16.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 110.978 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 72.05 4.81 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.489 1.784 . . . . 0.0 110.986 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.6 p -118.43 152.62 35.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -132.03 98.58 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.944 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.94 0 O-C-N 124.509 1.131 . . . . 0.0 111.035 179.953 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 42.7 t -170.31 141.37 2.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 0.753 . . . . 0.0 110.007 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.4 t -179.03 159.21 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.028 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.26 -159.54 18.67 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -87.16 -59.61 2.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 0.766 . . . . 0.0 109.985 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.02 163.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -106.17 -122.71 5.02 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.122 . . . . 0.0 110.973 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -137.4 -53.63 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 0.764 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.9 t0 -67.81 -26.3 66.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 13' ' ' LYS . 8.3 mt -58.49 -74.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.24 -23.89 2.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.524 1.14 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.49 -37.0 57.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 0.77 . . . . 0.0 110.287 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' LEU . 14.1 mtpt -65.6 -20.87 66.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 42' ' ' ALA . 53.1 mt -96.66 -42.42 12.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.346 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.469 ' O ' ' CG ' ' A' ' 19' ' ' ARG . 3.4 m -46.03 -30.36 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.414 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.9 t -78.98 -37.37 39.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -67.03 -49.5 65.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 45.1 mt -62.6 -50.52 70.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.359 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CG ' ' O ' ' A' ' 15' ' ' THR . 30.6 mmm-85 -63.41 -27.46 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.74 -36.64 62.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.465 HD22 ' CG1' ' A' ' 31' ' ' VAL . 13.3 mt -63.62 -55.71 21.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 p -39.05 -32.57 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.95 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.404 ' N ' ' C ' ' A' ' 21' ' ' LEU . 1.9 t-20 -78.49 -50.93 10.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -45.16 148.45 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -112.81 -32.48 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.393 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.7 mp -67.71 -60.27 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.5 mm 58.59 101.98 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.439 ' OD1' ' CB ' ' A' ' 30' ' ' GLU . 2.3 p30 -157.25 -176.08 5.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -52.63 -35.79 55.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.266 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 0.4 OUTLIER -59.29 -64.61 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.489 1.118 . . . . 0.0 110.31 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.465 ' CG1' HD22 ' A' ' 21' ' ' LEU . 61.8 t -39.82 -50.01 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 1.2 tt -59.86 -46.09 90.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 85.9 m-20 -59.33 -57.68 11.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.77 -57.45 12.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 7.5 tmm? -49.75 -49.16 49.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 111.014 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.1 mt -43.04 -56.37 3.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.59 -60.95 1.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 81.1 mm-40 -47.62 -35.01 8.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.102 . . . . 0.0 110.282 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.447 ' N ' ' O ' ' A' ' 36' ' ' LEU . 59.5 t -77.22 -57.98 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.409 ' C ' ' O ' ' A' ' 39' ' ' VAL . 86.3 m -41.44 -39.7 1.57 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 108.294 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.482 ' CG2' ' OE2' ' A' ' 45' ' ' GLU . 5.8 m -52.94 -55.74 21.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.392 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.465 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.56 -50.97 9.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.426 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.0 -47.67 82.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.41 HD22 ' CD1' ' A' ' 50' ' ' ILE . 12.2 mt -61.27 -35.01 76.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.482 ' OE2' ' CG2' ' A' ' 41' ' ' THR . 41.6 mt-10 -80.87 4.92 17.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.456 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -92.54 -60.63 1.78 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.5 OUTLIER 159.65 -26.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.463 HG23 ' CG2' ' A' ' 53' ' ' VAL . 9.8 m -44.04 166.79 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -83.67 150.08 26.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.41 ' CD1' HD22 ' A' ' 44' ' ' LEU . 1.6 tp -59.92 -40.52 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.403 ' CD ' HG21 ' A' ' 50' ' ' ILE . 0.2 OUTLIER -62.82 -43.42 98.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -59.89 -45.81 91.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.463 ' CG2' HG23 ' A' ' 48' ' ' VAL . 3.8 t -63.54 -16.56 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 9.3 mttt -80.93 -39.41 26.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.6 mm100 -79.86 -14.74 58.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -73.81 -66.25 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 56' ' ' LEU . 1.7 ptt85 -38.2 -57.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.445 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -52.89 -55.99 19.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.445 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 1.4 m-20 -50.71 -34.62 27.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.425 ' O ' ' N ' ' A' ' 63' ' ' ALA . 24.7 t -74.73 -55.85 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.25 -40.53 11.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.67 -37.72 73.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -65.45 -14.59 61.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.461 HD12 ' CE ' ' A' ' 78' ' ' MET . 1.2 mm -105.0 -157.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -169.44 -65.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER 70.14 -60.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.297 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -60.75 -46.79 89.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -98.26 61.12 1.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.446 ' HE2' ' CA ' ' A' ' 75' ' ' LYS . 0.0 OUTLIER -120.09 -7.39 9.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.985 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 42.97 47.63 4.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 77.24 159.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 111.45 134.2 6.41 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 6.5 mt -101.15 53.85 0.84 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 109.309 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.448 ' O ' ' N ' ' A' ' 77' ' ' LYS . 8.4 m-20 -96.91 -30.64 13.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.494 ' O ' ' CG1' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -47.5 -46.86 27.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.0 ptt180 -62.82 -26.38 68.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 74' ' ' ASN . 9.0 ttmt -79.96 -64.77 1.11 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.461 ' CE ' HD12 ' A' ' 64' ' ' ILE . 4.6 ptm -53.4 -29.31 34.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.494 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 15.5 mt -61.53 -54.9 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.09 -28.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.289 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 82' ' ' ALA . 2.2 t-160 -92.88 -51.81 4.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.595 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.62 -58.98 1.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 73.8 t -52.22 -65.32 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -43.82 -47.52 8.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.57 -56.99 14.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 7.7 mm-40 -48.39 -48.31 36.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.265 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 83.6 mt -51.25 -36.47 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 19.7 t -67.45 -32.79 58.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 14.0 mmtp -88.04 45.48 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 70.0 t -128.83 65.36 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.57 112.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 1.4 p -57.15 -167.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.337 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.498 ' O ' ' CB ' ' A' ' 94' ' ' SER . 0.2 OUTLIER -118.68 49.89 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 84.72 -62.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.018 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 104.76 -154.43 17.38 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.462 1.101 . . . . 0.0 111.04 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 153.79 42.33 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.503 1.791 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 14.8 m -70.82 144.72 50.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.556 1.16 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 34.1 t -106.48 -60.7 1.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.007 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.031 0 O-C-N 124.499 1.124 . . . . 0.0 110.997 -179.933 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 m 65.12 148.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 110.016 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 30.9 t -167.36 162.98 15.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.035 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.89 -159.95 40.42 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.61 78.11 2.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 0.772 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 12.2 p -178.98 164.54 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 110.024 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -115.55 -129.09 4.47 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.47 1.107 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -150.38 -47.88 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.363 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.69 -35.66 29.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' LYS . 4.3 mm? -41.27 -74.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -42.73 -33.09 1.5 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.116 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -41.93 65.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 0.756 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' LEU . 13.8 mttt -61.03 -35.26 76.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.459 HG13 ' CB ' ' A' ' 42' ' ' ALA . 11.4 mt -83.51 -49.82 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.417 HG23 ' CD ' ' A' ' 19' ' ' ARG . 2.4 m -38.4 -58.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.425 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.92 -44.68 50.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.416 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -55.72 -38.66 70.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.3 mt -66.38 -46.36 76.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.427 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -61.52 -39.52 91.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.37 -27.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' ALA . 7.2 mt -84.03 -55.85 3.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 30.2 t -49.3 -30.43 7.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.994 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -81.49 -30.42 33.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -69.57 169.37 12.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -124.16 -43.75 2.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.413 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.9 mp -56.79 -67.47 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 4.6 mm 61.42 99.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -152.85 -157.74 0.82 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -60.6 -61.04 2.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -39.16 -56.12 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 72.4 t -44.46 -71.12 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.332 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.75 -53.15 3.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -53.1 -60.2 3.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -52.91 -61.47 2.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.337 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 6.0 tmm? -48.08 -50.11 29.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.406 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 7.0 mt -42.14 -56.65 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -45.09 -59.65 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 29.4 mm-40 -47.65 -33.52 6.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.405 ' O ' ' C ' ' A' ' 40' ' ' CYS . 58.0 t -79.23 -59.68 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.405 ' C ' ' O ' ' A' ' 39' ' ' VAL . 59.9 m -41.65 -55.25 3.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.4 ' O ' ' N ' ' A' ' 45' ' ' GLU . 1.1 m -40.93 -50.1 3.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.88 -47.95 31.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.434 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -60.37 -41.15 93.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -67.99 -36.49 80.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 41' ' ' THR . 70.0 mt-10 -78.48 2.29 19.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.414 ' O ' ' OD1' ' A' ' 47' ' ' ASP . . . -107.77 -91.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.414 ' OD1' ' O ' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -173.42 74.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.434 ' CG1' HG22 ' A' ' 53' ' ' VAL . 66.3 t -140.3 149.65 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 7.8 t-20 -74.66 151.02 39.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.0 tp -61.88 -40.23 86.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.31 -40.03 94.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 10.9 mt -70.77 -49.37 47.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.359 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.434 HG22 ' CG1' ' A' ' 48' ' ' VAL . 7.1 t -57.91 -24.65 23.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.415 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 13.1 mtpp -90.07 -20.31 23.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.115 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -88.98 -14.25 36.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.307 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -82.59 -54.97 4.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.415 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 11.2 ptp180 -40.51 -52.84 2.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.409 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.8 pt-20 -59.82 -57.09 14.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.409 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -49.98 -31.45 12.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.457 HG21 ' CG ' ' A' ' 86' ' ' GLU . 9.9 t -73.75 -67.97 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.406 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 7.4 mtmt -44.51 -37.76 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.68 -41.45 88.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.005 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -57.24 -22.8 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.467 ' CG2' ' HE2' ' A' ' 78' ' ' MET . 1.3 mm -99.09 -149.36 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.8 t0 174.09 91.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.42 ' O ' ' C ' ' A' ' 67' ' ' GLU . 0.6 OUTLIER -84.85 -52.78 5.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.42 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -37.39 -51.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.108 . . . . 0.0 110.281 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.417 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 9.8 tt0 -89.26 -145.13 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.6 mmm 56.21 110.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.084 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -44.43 -80.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 36.0 p -78.57 142.31 37.42 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.029 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -104.61 51.79 0.77 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.518 1.136 . . . . 0.0 111.032 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.6 mp -115.82 -58.89 2.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 0.783 . . . . 0.0 109.288 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' O ' ' N ' ' A' ' 77' ' ' LYS . 14.8 m-20 -41.56 -35.44 0.73 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.257 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.85 -69.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.2 ptt180 -46.59 -26.28 0.87 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.255 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.4 OUTLIER -79.6 -71.56 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.095 . . . . 0.0 109.277 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.467 ' HE2' ' CG2' ' A' ' 64' ' ' ILE . 11.7 ptm -52.14 -28.33 17.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.422 ' N ' ' HG3' ' A' ' 78' ' ' MET . 66.4 mt -63.84 -53.86 39.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -39.74 -32.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 19.1 t-80 -90.42 -55.17 3.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.556 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.79 -58.16 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 84.1 t -41.74 -71.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . 0.569 ' CE2' ' HB3' ' A' ' 91' ' ' LYS . 2.2 m-85 -44.68 -38.46 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.0 tptt -55.15 -39.83 69.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.274 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.457 ' CG ' HG21 ' A' ' 60' ' ' VAL . 0.5 OUTLIER -70.97 -16.48 62.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.466 ' HB3' ' CG2' ' A' ' 90' ' ' VAL . 47.0 mt -99.4 -75.74 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.41 ' N ' ' O ' ' A' ' 84' ' ' PHE . 42.9 t 58.95 16.73 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 21.3 mmtt -136.1 -72.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.466 ' CG2' ' HB3' ' A' ' 87' ' ' LEU . 3.6 m -55.02 -20.06 5.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.569 ' HB3' ' CE2' ' A' ' 84' ' ' PHE . 0.1 OUTLIER -165.81 142.09 5.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -143.34 155.46 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.454 ' CE1' ' O ' ' A' ' 95' ' ' GLY . 5.2 p90 -54.28 170.67 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.961 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 20.9 t -132.01 98.6 4.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.962 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . 0.454 ' O ' ' CE1' ' A' ' 93' ' ' TYR . . . 107.97 147.83 13.44 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 55.99 4.12 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.519 1.799 . . . . 0.0 111.024 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 99' ' ' GLY . 32.1 t 43.28 79.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 63.1 m -63.0 82.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.021 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 97' ' ' SER . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.44 1.088 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.6 t -179.53 168.0 1.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 0.0 110.004 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -173.52 165.49 4.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 114.07 147.61 9.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.7 p -122.36 -50.45 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.769 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -89.02 -41.33 12.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.468 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 151.96 -100.42 0.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.468 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 81.6 -73.32 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 0.744 . . . . 0.0 109.338 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -53.34 -31.39 44.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.408 ' O ' ' N ' ' A' ' 13' ' ' LYS . 5.9 mt -52.44 -82.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.69 -30.41 2.24 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -36.34 77.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 110.33 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 mtpp -61.72 -60.86 3.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.469 HG13 ' CB ' ' A' ' 42' ' ' ALA . 42.0 mt -61.04 -45.05 99.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.1 m -39.84 -46.89 2.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.369 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.59 -41.37 84.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.004 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.57 -59.93 3.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 38.8 mt -56.35 -33.8 66.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 1.163 . . . . 0.0 109.26 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.401 ' C ' ' N ' ' A' ' 21' ' ' LEU . 1.9 ttt180 -67.51 -48.51 66.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -45.93 -25.65 0.58 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 110.034 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.468 ' CD1' ' HE1' ' A' ' 35' ' ' MET . 13.1 mt -74.63 -54.25 7.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.3 t -53.88 -24.73 16.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 20.2 t30 -79.96 -27.19 39.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -82.16 -177.43 6.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -143.25 -45.5 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.438 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.1 mp -46.47 -49.31 6.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.469 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.4 mm 45.88 93.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.8 p30 -145.77 -159.3 0.99 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.465 ' HG2' ' CD1' ' A' ' 66' ' ' LEU . 21.2 mt-10 -62.24 -51.58 67.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.3 tp10 -46.82 -59.46 3.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.409 ' C ' ' O ' ' A' ' 30' ' ' GLU . 76.0 t -39.58 -70.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.45 -64.21 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.2 t30 -42.18 -58.6 2.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -50.39 -54.53 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.468 ' HE1' ' CD1' ' A' ' 21' ' ' LEU . 0.8 OUTLIER -51.34 -46.96 62.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.996 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 15.1 mt -53.65 -30.93 45.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.56 -35.06 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 54.0 mm-40 -85.87 -22.83 27.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.402 ' O ' ' C ' ' A' ' 40' ' ' CYS . 67.9 t -86.08 -60.11 2.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 39' ' ' VAL . 12.4 p -41.89 -35.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 108.338 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 4.1 m -59.29 -56.76 17.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.469 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.74 -53.01 12.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.424 ' N ' HD21 ' A' ' 43' ' ' LEU . 1.6 mm? -56.19 -46.29 79.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 12.6 mt -62.61 -34.89 77.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 40.2 mt-10 -83.62 4.46 28.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.299 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.04 -64.59 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 48' ' ' VAL . 0.8 OUTLIER 170.68 -33.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.456 ' CG1' HG23 ' A' ' 53' ' ' VAL . 13.7 t -39.41 139.9 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -64.52 151.42 44.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.7 tp -62.68 -40.11 87.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 11.7 mptt -62.73 -43.73 98.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.63 -47.06 87.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.456 HG23 ' CG1' ' A' ' 48' ' ' VAL . 11.0 t -63.67 -15.73 17.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.333 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 23.1 mttt -83.79 -27.86 28.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 10.5 mm100 -94.48 -13.87 25.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.248 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -75.56 -58.45 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 56' ' ' LEU . 7.1 ptt85 -38.02 -56.89 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.409 ' C ' ' N ' ' A' ' 60' ' ' VAL . 6.2 pt-20 -58.88 -57.24 13.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.401 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -46.22 -26.63 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.409 ' N ' ' C ' ' A' ' 58' ' ' GLU . 78.0 t -88.71 -54.41 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 3.9 mtmt -54.54 -22.97 14.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.6 -30.72 57.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.05 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -73.61 -12.84 60.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.492 ' N ' ' CD1' ' A' ' 64' ' ' ILE . 0.9 OUTLIER -97.79 -154.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 13.2 t0 178.47 66.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.465 ' CD1' ' HG2' ' A' ' 29' ' ' GLU . 7.3 mt -41.7 -50.68 4.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -43.15 -71.34 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 26.9 mp0 -103.62 88.72 3.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.446 ' CE ' ' HB2' ' A' ' 75' ' ' LYS . 4.9 mtt -103.14 -96.42 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.04 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -166.26 -139.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -137.79 -52.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . 0.496 ' O ' ' CE ' ' A' ' 75' ' ' LYS . . . -80.38 -139.76 2.33 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.462 1.101 . . . . 0.0 110.954 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.3 mp -108.38 60.24 0.61 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 0.765 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -96.89 -47.19 5.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.496 ' CE ' ' O ' ' A' ' 72' ' ' GLY . 0.0 OUTLIER -53.36 -37.77 62.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 109.259 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.469 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 5.3 mmm180 -55.08 -40.87 70.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -60.01 -71.72 0.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.2 ptm -51.11 -28.03 9.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.435 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 37.8 mt -71.88 -62.13 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -44.7 -26.11 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.336 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.405 ' N ' ' C ' ' A' ' 79' ' ' ILE . 2.2 t-80 -89.51 -51.92 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.594 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -48.54 -47.18 39.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . 0.428 ' O ' ' N ' ' A' ' 86' ' ' GLU . 86.4 t -60.74 -65.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -47.6 -49.89 25.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.975 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -22.16 31.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.491 ' O ' ' CG1' ' A' ' 90' ' ' VAL . 17.4 mm-40 -94.93 -28.05 15.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.145 . . . . 0.0 110.311 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 90.1 mt -76.06 -38.7 56.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.261 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 16.6 m -71.48 -34.36 52.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -91.51 78.0 5.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.491 ' CG1' ' O ' ' A' ' 86' ' ' GLU . 5.1 m -149.62 161.94 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 74.41 67.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER 52.4 175.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.562 1.164 . . . . 0.0 109.338 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.435 ' CD2' ' N ' ' A' ' 94' ' ' SER . 42.0 p90 -101.92 -41.0 6.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.435 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 52.48 88.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.964 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 78.57 161.41 19.06 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.461 1.1 . . . . 0.0 111.002 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -39.14 1.29 Allowed 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.459 1.768 . . . . 0.0 110.96 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 52.6 p -75.13 127.52 33.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.54 1.15 . . . . 0.0 110.024 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 12.4 p -136.08 -58.56 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.982 -179.974 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 71.3 p -119.92 122.4 41.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 0.769 . . . . 0.0 110.022 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 m -145.73 114.6 6.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.1 167.53 25.92 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -164.76 -63.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 110.012 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 66.07 116.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.013 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 109.63 133.39 6.65 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.453 1.096 . . . . 0.0 110.981 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.49 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 82.65 -64.26 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 0.763 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -60.22 -25.39 65.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.9 mt -60.04 -66.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.81 -20.51 8.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.79 -33.36 21.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 0.766 . . . . 0.0 110.302 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.5 mtpp -69.13 -21.11 64.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.461 HD12 ' CD1' ' A' ' 87' ' ' LEU . 34.6 mt -97.62 -41.98 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -43.9 -50.29 8.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.7 m -59.41 -35.47 74.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -65.38 -48.0 74.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -70.8 -32.45 69.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 22.1 mmt180 -73.56 -27.43 61.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.12 -40.1 76.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.468 ' CD1' ' HE1' ' A' ' 35' ' ' MET . 11.7 mt -59.54 -59.17 5.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.7 t -39.88 -30.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.965 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.423 ' N ' ' C ' ' A' ' 21' ' ' LEU . 14.2 t30 -81.51 -49.6 10.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -52.57 151.43 4.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 95.0 m -117.37 -35.77 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.8 mp -63.73 -56.92 14.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.447 ' CD1' ' HG2' ' A' ' 76' ' ' ARG . 5.5 mm 54.56 103.0 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 41.7 p30 -150.76 -175.02 4.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -55.6 -41.96 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.65 -50.64 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 45.3 t -48.62 -71.04 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.14 -48.63 9.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -55.23 -52.07 64.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.525 1.14 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.2 -59.71 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.468 ' HE1' ' CD1' ' A' ' 21' ' ' LEU . 8.1 tmm? -50.08 -42.81 50.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.944 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' VAL . 8.0 mt -48.24 -55.11 11.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.52 -43.91 25.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 40.6 mm-40 -62.92 -29.36 70.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 110.31 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 36' ' ' LEU . 65.2 t -84.37 -57.72 4.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' VAL . 55.2 m -41.81 -37.8 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 108.303 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.447 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 1.1 m -52.89 -58.19 7.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -41.1 -47.67 3.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.455 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -62.04 -47.31 85.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.402 ' N ' ' O ' ' A' ' 41' ' ' THR . 8.0 mt -62.79 -29.64 70.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.447 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 70.6 mt-10 -83.12 4.39 26.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 110.306 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -97.51 -77.5 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 2.7 m-20 163.65 43.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.568 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.1 m -103.41 -178.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.45 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 34.3 t30 -98.37 123.25 42.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.439 HG23 ' CD ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.1 -56.22 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.45 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 3.9 mptt -46.4 -49.25 18.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 52' ' ' LEU . 1.8 mm? -59.75 -45.28 92.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.568 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 3.2 t -55.02 -21.23 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.417 ' HG3' ' NE ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -83.47 -21.26 32.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.418 ' N ' ' O ' ' A' ' 52' ' ' LEU . 29.3 mt-30 -87.96 -14.12 39.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -74.53 -66.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.417 ' NE ' ' HG3' ' A' ' 54' ' ' LYS . 0.8 OUTLIER -38.97 -58.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.253 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -50.15 -51.56 42.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -56.37 -31.87 64.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.2 t -77.74 -57.14 6.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -51.93 -28.4 16.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.85 -27.27 62.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -75.29 -17.34 60.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 109.262 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.431 HG22 ' CG1' ' A' ' 79' ' ' ILE . 1.2 mm -106.25 -157.29 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.142 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 3.1 t70 178.55 66.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.404 ' O ' ' C ' ' A' ' 67' ' ' GLU . 0.5 OUTLIER -65.31 -27.31 68.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 0.0 109.344 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -38.5 -33.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 7.7 mt-10 -153.45 78.93 1.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.502 ' HE1' ' CB ' ' A' ' 75' ' ' LYS . 0.1 OUTLIER -113.5 -22.23 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 40.24 58.84 2.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.404 ' O ' ' O ' ' A' ' 69' ' ' MET . 2.2 m 56.77 -177.19 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.58 1.175 . . . . 0.0 110.007 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 136.3 140.53 4.15 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.463 1.102 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.9 mp -82.12 -14.86 55.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 0.801 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 77' ' ' LYS . 8.4 m-20 -77.62 -51.99 9.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.502 ' CB ' ' HE1' ' A' ' 69' ' ' MET . 0.1 OUTLIER -39.83 -56.46 1.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.447 ' HG2' ' CD1' ' A' ' 27' ' ' ILE . 0.5 OUTLIER -58.65 -38.99 79.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 74' ' ' ASN . 23.1 mmtt -63.45 -70.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.42 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 13.4 ptm -49.59 -26.42 3.56 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.483 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 21.2 mt -72.74 -32.27 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.416 ' N ' ' O ' ' A' ' 77' ' ' LYS . 1.4 mt-30 -69.39 -36.53 76.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -84.98 -43.68 13.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.649 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.44 -63.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.265 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.6 t -45.5 -64.0 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.247 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -45.27 -43.57 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.78 -51.3 29.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -60.88 -43.14 98.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.461 ' CD1' HD12 ' A' ' 14' ' ' ILE . 7.4 mt -51.01 -23.13 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 2.7 t -83.53 -49.52 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -79.05 56.12 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 48.2 t -135.07 -74.26 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.44 177.59 9.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.358 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 8.3 p -110.78 125.31 68.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.332 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -52.82 -178.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 52.2 p -129.87 91.93 3.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 0.0 109.978 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -145.16 159.06 27.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 107.1 2.4 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.521 1.801 . . . . 0.0 111.005 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.3 t 62.28 148.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 58.6 p -45.07 -57.74 3.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.002 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -179.992 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.81 -77.94 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.539 0.787 . . . . 0.0 109.981 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -116.08 -69.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.013 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 49.53 63.26 4.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.484 1.115 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -167.88 68.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 0.781 . . . . 0.0 109.989 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.8 t -76.05 82.67 2.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.995 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 44.77 91.04 0.01 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.89 -54.61 9.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.322 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -68.39 -34.35 75.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.6 mt -60.74 -69.15 0.24 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -51.69 -23.74 10.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.482 1.114 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 16.1 mtt180 -74.09 -24.0 59.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 0.791 . . . . 0.0 110.282 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -73.8 -41.18 62.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' ALA . 38.1 mt -82.51 -43.99 19.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 4.6 m -46.03 -26.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.81 -37.78 23.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.961 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.24 -59.82 4.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.453 HD13 ' CA ' ' A' ' 80' ' ' GLN . 72.9 mt -52.03 -33.69 39.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.64 -49.18 78.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -46.44 -27.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.475 HD22 ' CG1' ' A' ' 31' ' ' VAL . 8.9 mt -76.82 -57.29 3.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 2.1 t -48.36 -27.84 2.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 41.7 m-20 -90.96 -29.2 17.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -62.76 136.27 57.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -101.49 -27.47 13.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.425 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 41.8 mm -77.32 -69.22 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.437 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.7 mm 62.8 104.19 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.2 p30 -159.42 -166.36 1.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -52.57 -43.72 65.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.56 -65.76 0.56 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.475 ' CG1' HD22 ' A' ' 21' ' ' LEU . 59.3 t -39.35 -57.1 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.41 -48.39 71.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -57.32 -60.02 4.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -60.78 2.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.47 ' CE ' HD12 ' A' ' 21' ' ' LEU . 3.6 tmm? -46.97 -51.97 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 7.1 mt -40.35 -56.16 2.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.5 ttpp -46.07 -56.9 4.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -50.09 -31.62 13.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 55.5 t -81.42 -62.99 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 59.6 m -41.87 -44.79 3.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.295 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.1 m -50.23 -51.75 41.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.28 -46.72 12.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.458 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.3 mm? -62.7 -50.23 71.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.336 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.85 -34.35 71.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 76.3 mt-10 -76.25 -0.76 23.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.71 -84.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 26.8 t70 175.6 72.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.475 ' CG1' HG21 ' A' ' 53' ' ' VAL . 94.5 t -133.72 165.37 32.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.411 ' N ' ' CG1' ' A' ' 48' ' ' VAL . 2.1 t-20 -84.85 143.93 28.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.3 tp -69.79 -38.12 75.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 8.6 mmtp -62.72 -37.8 87.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.543 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -81.66 -46.2 14.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.475 HG21 ' CG1' ' A' ' 48' ' ' VAL . 2.1 t -51.06 -32.14 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.418 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -77.12 -27.16 53.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -80.11 -13.21 59.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.314 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.59 -63.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.418 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 16.7 ptp180 -38.66 -50.71 1.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.457 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.9 OUTLIER -58.52 -55.55 33.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.457 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -54.71 -31.33 57.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 51.2 t -73.65 -45.84 49.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.27 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.27 -29.3 67.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.76 -11.6 60.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.491 ' O ' ' CD1' ' A' ' 64' ' ' ILE . . . -104.92 29.39 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.491 ' CD1' ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -136.86 -165.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -165.53 94.04 0.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 1.8 mt -81.9 -43.59 17.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.52 -40.52 2.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -81.98 -130.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.486 ' CE ' ' HB3' ' A' ' 75' ' ' LYS . 18.1 mtt 64.03 113.57 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -165.48 -43.3 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -132.11 161.91 32.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.952 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 64.27 109.39 0.01 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.463 ' CD2' ' N ' ' A' ' 73' ' ' LEU . 1.3 mm? -82.81 52.83 2.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -97.1 -16.98 20.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.486 ' HB3' ' CE ' ' A' ' 69' ' ' MET . 11.2 mptt -53.97 -68.52 0.17 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.437 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 2.0 mtm-85 -38.14 -39.21 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.43 -71.86 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 8.4 ptm -54.69 -18.01 4.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.427 ' N ' ' O ' ' A' ' 75' ' ' LYS . 47.4 mt -84.98 -29.72 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.362 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.453 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.04 -27.23 63.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.417 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 0.2 OUTLIER -92.58 -36.98 12.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.559 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.0 -56.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 97.3 t -61.02 -62.14 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.59 -49.38 4.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.43 -60.48 1.71 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.86 -47.16 31.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.2 mt -57.51 -35.75 70.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 8.8 t -71.05 -10.72 14.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.277 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -124.15 82.13 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.418 ' CG2' ' N ' ' A' ' 91' ' ' LYS . 9.5 m -148.07 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.418 ' N ' ' CG2' ' A' ' 90' ' ' VAL . 0.9 OUTLIER -163.92 168.84 18.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.402 ' C ' ' O ' ' A' ' 91' ' ' LYS . 7.2 p -40.54 -51.28 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.569 ' CE1' ' HB3' ' A' ' 94' ' ' SER . 2.8 p90 -174.01 -38.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.569 ' HB3' ' CE1' ' A' ' 93' ' ' TYR . 1.0 OUTLIER -170.22 -53.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.035 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . 0.403 ' C ' ' O ' ' A' ' 94' ' ' SER . . . -37.4 98.29 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 153.86 41.94 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.548 1.815 . . . . 0.0 110.993 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 1.8 t 55.54 75.65 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.955 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 50.8 m -153.38 136.68 15.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.01 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.501 1.126 . . . . 0.0 110.986 -179.988 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.2 p 178.98 158.91 0.58 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 0.751 . . . . 0.0 110.005 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -115.68 147.68 40.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.976 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 59.39 117.06 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.487 1.117 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 178.62 79.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 0.744 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -79.56 86.15 5.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.971 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 44.09 85.94 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.26 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 0.793 . . . . 0.0 109.319 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.23 -37.62 55.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 11.1 mt -58.13 -67.07 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.03 -21.13 16.51 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.123 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -78.25 -26.16 47.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 0.741 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.4 mtpp -69.56 -38.57 77.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.3 mt -82.56 -47.66 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.2 m -43.76 -31.22 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 20' ' ' SER . 0.2 OUTLIER -81.26 -40.13 24.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.042 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.43 -53.64 55.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.447 HD12 ' CA ' ' A' ' 80' ' ' GLN . 41.4 mt -59.94 -47.78 84.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.359 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -61.82 -26.63 68.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' SER . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -56.65 -17.97 10.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.995 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.506 ' CD1' ' SD ' ' A' ' 35' ' ' MET . 3.2 mt -93.24 -57.89 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 20.7 t -40.02 -32.71 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.959 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -85.24 -44.99 12.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -53.96 153.26 4.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.0 m -112.18 -34.81 5.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 48.9 mm -60.68 -74.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.47 HD11 ' CG ' ' A' ' 76' ' ' ARG . 3.2 mm 65.33 95.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 8.7 p30 -145.25 -175.86 4.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -60.19 -18.24 46.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -78.19 -45.91 21.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.56 1.162 . . . . 0.0 110.268 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.481 ' CG1' ' CD2' ' A' ' 21' ' ' LEU . 76.6 t -54.43 -55.83 13.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.449 HD12 ' CD2' ' A' ' 66' ' ' LEU . 0.5 OUTLIER -54.58 -40.77 69.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 95.8 m-20 -63.11 -46.67 86.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -66.62 -60.35 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.506 ' SD ' ' CD1' ' A' ' 21' ' ' LEU . 29.8 ttp -48.09 -42.79 29.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.9 mt -49.04 -54.98 13.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -45.57 -54.81 7.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -55.3 -27.25 45.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.444 ' N ' ' O ' ' A' ' 36' ' ' LEU . 52.8 t -83.75 -63.34 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 36' ' ' LEU . 78.5 m -42.15 -29.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 108.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.436 ' N ' ' C ' ' A' ' 39' ' ' VAL . 11.8 m -66.32 -53.69 33.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 110.463 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.69 -52.08 14.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.439 ' CD2' HD12 ' A' ' 14' ' ' ILE . 1.3 mm? -57.18 -48.36 78.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 16.3 mt -59.49 -38.05 79.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -79.91 3.56 19.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.86 -57.49 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.496 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 3.1 m-20 156.7 -25.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.455 HG11 ' CG2' ' A' ' 53' ' ' VAL . 48.7 t -40.37 158.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -78.77 140.97 38.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.9 tp -69.09 -38.68 78.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 11.4 mptt -61.24 -38.19 85.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.54 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.1 OUTLIER -78.46 -42.88 28.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.455 ' CG2' HG11 ' A' ' 48' ' ' VAL . 2.2 t -55.43 -22.36 11.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 36.1 mttt -80.26 -17.42 52.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -94.38 -16.41 23.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -77.24 -50.82 12.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 17.5 ptt180 -45.5 -54.34 7.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.405 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 6.4 pt-20 -60.81 -57.16 13.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.405 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -48.2 -30.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.33 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.441 ' O ' ' N ' ' A' ' 63' ' ' ALA . 58.5 t -76.39 -65.67 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -45.27 -41.1 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 9.3 t -60.08 -39.4 85.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.993 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -63.34 -13.62 41.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.3 mm -100.08 -149.15 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.419 ' OD1' ' CG ' ' A' ' 67' ' ' GLU . 7.6 t0 175.28 51.57 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.449 ' CD2' HD12 ' A' ' 32' ' ' LEU . 1.6 mt -42.87 -41.78 3.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.419 ' CG ' ' OD1' ' A' ' 65' ' ' ASP . 0.2 OUTLIER -40.99 -36.46 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.426 ' O ' ' CG ' ' A' ' 69' ' ' MET . 2.5 mt-10 -117.2 75.88 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 110.29 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.426 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 11.8 mtt -159.88 103.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -81.64 -52.58 7.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 2.5 m 178.92 154.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.042 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 156.87 143.36 3.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.13 . . . . 0.0 111.027 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.72 -39.24 76.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' O ' ' N ' ' A' ' 77' ' ' LYS . 18.9 m-80 -47.46 -51.46 20.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.465 ' O ' ' CD1' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -39.06 -65.44 0.37 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.949 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.47 ' CG ' HD11 ' A' ' 27' ' ' ILE . 0.1 OUTLIER -51.19 -37.33 45.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.3 OUTLIER -66.11 -71.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 14.7 ptm -48.11 -26.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.465 ' CD1' ' O ' ' A' ' 75' ' ' LYS . 10.7 mt -77.72 -40.32 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.447 ' CA ' HD12 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -64.46 -21.37 66.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -92.16 -47.07 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.567 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.16 -47.34 9.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.8 t -62.82 -48.6 87.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -54.76 -34.74 62.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.497 ' O ' ' CG2' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -61.3 -44.96 96.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -68.17 -8.91 42.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.4 ' CD2' HG21 ' A' ' 90' ' ' VAL . 72.5 mt -94.57 -89.8 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.497 ' CG2' ' O ' ' A' ' 85' ' ' LYS . 2.4 t 75.02 -0.15 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 19.5 mmtt -118.03 -35.78 3.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.4 HG21 ' CD2' ' A' ' 87' ' ' LEU . 17.8 t -68.16 -30.52 48.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . 0.425 ' O ' ' O ' ' A' ' 92' ' ' VAL . 20.1 tptt -99.56 82.17 2.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.448 HG11 ' N ' ' A' ' 93' ' ' TYR . 2.2 p 44.67 -169.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.482 ' CD1' ' N ' ' A' ' 94' ' ' SER . 14.2 p90 -108.16 -34.9 6.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.482 ' N ' ' CD1' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 45.19 79.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.025 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 47.85 -148.61 3.69 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -177.0 3.18 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.517 1.798 . . . . 0.0 111.008 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 84.5 p -97.09 114.13 25.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.21 165.08 11.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 109.956 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.054 0 O-C-N 124.505 1.128 . . . . 0.0 110.985 -179.974 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -166.34 -60.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.773 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.2 m 63.05 114.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.028 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 145.25 156.1 6.72 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.478 1.111 . . . . 0.0 110.995 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.01 95.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 0.757 . . . . 0.0 109.958 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.94 -55.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.408 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 131.21 -97.06 0.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.567 1.167 . . . . 0.0 111.013 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.415 ' C ' ' N ' ' A' ' 10' ' ' LEU . . . 78.19 -70.43 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 0.805 . . . . 0.0 109.34 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -41.67 -29.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.16 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.415 ' N ' ' C ' ' A' ' 8' ' ' ALA . 7.7 mt -56.11 -77.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.78 -25.76 1.66 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.1 -41.41 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 0.0 110.318 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.4 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.0 mtpt -58.27 -50.13 74.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.472 HG13 ' CB ' ' A' ' 42' ' ' ALA . 13.1 mt -68.35 -45.79 81.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -40.3 -58.42 1.52 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 110.419 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -39.58 61.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.962 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.416 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -61.3 -52.59 64.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.9 mt -65.69 -33.89 76.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.0 mmt180 -70.63 -33.96 71.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.14 -28.65 58.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.454 ' CD1' ' HE2' ' A' ' 35' ' ' MET . 11.1 mt -76.06 -50.84 13.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.86 -18.1 29.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 52.6 m-20 -98.01 -16.72 19.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -88.84 137.27 32.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -86.61 -32.04 20.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.447 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 22.2 mm -105.48 126.3 60.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.5 mm -112.91 85.27 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 54.2 p30 -112.83 178.91 4.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.436 ' CG ' HD11 ' A' ' 66' ' ' LEU . 0.9 OUTLIER -48.83 -56.93 7.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' VAL . 0.8 OUTLIER -38.54 -59.26 0.94 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.454 ' CG1' HD22 ' A' ' 21' ' ' LEU . 71.7 t -39.62 -71.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.63 -64.15 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.3 t30 -41.34 -56.63 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -57.63 10.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.454 ' HE2' ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -48.62 -49.91 35.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 110.978 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 17.0 mt -51.94 -23.43 4.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.31 -32.92 61.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 35' ' ' MET . 19.2 mm-40 -85.71 -25.6 26.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.423 ' C ' ' N ' ' A' ' 41' ' ' THR . 79.4 t -84.32 -60.08 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.6 p -44.74 -27.91 0.56 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.433 ' O ' ' N ' ' A' ' 45' ' ' GLU . 3.3 m -65.65 -58.04 6.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.16 -50.37 6.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -59.87 -51.88 67.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.4 mt -56.81 -32.59 65.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 41' ' ' THR . 1.9 mt-10 -83.63 4.35 28.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.488 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -97.37 -51.93 3.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 2.5 m-20 156.74 -26.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.4 ' C ' ' O ' ' A' ' 47' ' ' ASP . 18.7 t -40.54 150.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 3.6 t-20 -76.4 138.92 40.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.435 HG21 ' CD ' ' A' ' 51' ' ' LYS . 1.5 tp -51.17 -41.39 23.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.435 ' CD ' HG21 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -62.84 -44.94 94.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -58.24 -43.37 87.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.456 ' CG1' ' HB2' ' A' ' 40' ' ' CYS . 11.3 t -67.59 -19.63 25.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -76.15 -25.23 55.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.4 mm100 -94.17 -15.3 24.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.415 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -75.15 -65.4 0.89 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 109.264 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -37.93 -59.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.3 -53.76 20.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -56.27 -39.27 72.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 34.6 t -65.3 -61.25 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -44.56 -41.7 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 8.8 t -61.08 -47.67 85.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -52.1 -24.89 7.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.523 ' N ' ' CD1' ' A' ' 64' ' ' ILE . 1.0 OUTLIER -90.91 -144.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 173.35 92.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.436 HD11 ' CG ' ' A' ' 29' ' ' GLU . 5.1 mt -75.6 -50.38 15.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -42.84 -46.61 5.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -68.74 -138.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.7 mtt 68.75 111.98 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -116.09 -37.25 3.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 2.5 m 178.41 163.44 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.101 . . . . 0.0 110.033 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 98.29 137.49 9.75 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.54 1.15 . . . . 0.0 110.978 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.457 ' CD2' ' N ' ' A' ' 73' ' ' LEU . 0.7 OUTLIER -89.51 53.91 2.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 0.776 . . . . 0.0 109.288 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 77' ' ' LYS . 36.2 t-20 -97.14 -35.8 10.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.465 ' O ' ' CG1' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -40.92 -52.5 3.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 3.7 mtm-85 -53.65 -41.59 66.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 74' ' ' ASN . 14.7 mmmt -63.26 -71.55 0.16 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 13.6 ptm -49.09 -24.44 1.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 111.02 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.465 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 29.0 mt -74.9 -59.26 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -46.18 -26.14 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.259 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.435 ' O ' ' N ' ' A' ' 85' ' ' LYS . 1.0 OUTLIER -92.98 -50.9 5.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.618 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -47.89 -45.11 30.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 57.7 t -63.85 -66.58 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . 0.47 ' HA ' ' CD1' ' A' ' 87' ' ' LEU . 1.2 m-85 -51.72 -20.32 2.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.48 ' O ' ' CG2' ' A' ' 88' ' ' VAL . 0.1 OUTLIER -75.37 -70.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 59.4 mm-40 -38.77 -29.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.342 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.47 ' CD1' ' HA ' ' A' ' 84' ' ' PHE . 98.3 mt -58.56 -80.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.48 ' CG2' ' O ' ' A' ' 85' ' ' LYS . 10.1 t 73.94 0.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -141.29 29.29 1.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.424 HG21 ' CD2' ' A' ' 87' ' ' LEU . 17.7 t -138.26 155.11 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.6 tptt 66.55 -84.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 1.2 p -105.51 138.17 31.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.423 ' CG ' ' N ' ' A' ' 94' ' ' SER . 24.7 p90 -42.66 -37.13 1.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.982 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.423 ' N ' ' CG ' ' A' ' 93' ' ' TYR . 47.4 t -174.18 -47.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.972 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 49.73 -149.47 5.4 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -174.79 2.06 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.529 1.805 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -167.86 -58.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.006 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.04 125.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.994 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 O-C-N 124.513 1.133 . . . . 0.0 111.014 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.958 -0.857 . . . . 0.0 110.958 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 64.3 p -59.82 164.62 3.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 110.057 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.7 t 49.92 84.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 110.01 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 135.47 -162.14 24.82 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.47 1.106 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -177.72 108.89 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 0.755 . . . . 0.0 109.961 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.3 t 178.16 134.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.432 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . -74.16 -97.66 0.1 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.446 1.091 . . . . 0.0 111.037 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.432 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 79.9 -76.32 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 0.783 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 -47.61 -32.96 6.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 109.245 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.2 mt -52.7 -76.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.78 -25.79 3.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.94 -37.79 86.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 0.772 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -62.12 -49.44 75.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.463 HG13 ' CB ' ' A' ' 42' ' ' ALA . 36.7 mt -70.98 -45.13 74.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.5 m -40.85 -42.21 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.56 -43.68 84.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -51.55 -60.67 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.456 HD21 ' CB ' ' A' ' 83' ' ' VAL . 71.3 mt -52.78 -37.71 60.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.43 -46.59 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 13.9 t -45.95 -34.72 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.968 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.461 ' CD1' ' HE3' ' A' ' 35' ' ' MET . 4.7 mt -71.7 -59.97 2.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.2 t -46.92 -27.8 1.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.033 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 37.5 m-80 -110.62 41.11 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.35 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -115.66 145.92 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.5 m -93.2 -43.78 8.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 24.1 mm -105.79 123.07 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.77 92.95 2.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.123 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 27.9 p30 -131.75 169.94 15.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 30' ' ' GLU . 11.1 tt0 -45.05 -53.05 8.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -37.8 -57.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.41 1.069 . . . . 0.0 110.275 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 69.9 t -40.1 -71.04 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -44.72 -63.94 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -41.14 -52.99 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.331 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -58.8 -58.4 8.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.461 ' HE3' ' CD1' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -42.78 -49.25 5.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.992 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.41 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 21.8 mt -49.68 -37.63 29.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -61.13 -30.61 70.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 15.7 mm-40 -87.35 -27.18 22.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.247 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 61.2 t -81.6 -61.16 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.425 ' SG ' ' N ' ' A' ' 41' ' ' THR . 14.5 p -41.79 -40.14 1.96 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.425 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 15.9 m -53.8 -55.17 28.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.448 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.463 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.63 -51.06 9.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.436 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.67 -44.44 90.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.09 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.46 -31.79 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.406 ' N ' ' O ' ' A' ' 41' ' ' THR . 68.6 mt-10 -79.72 4.19 17.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.97 -83.6 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 1.8 m-20 167.17 42.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.6 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 2.9 m -96.69 -174.26 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.429 ' O ' ' N ' ' A' ' 52' ' ' LEU . 6.9 t-20 -101.28 124.02 46.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.434 HG21 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.18 -55.13 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.372 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.434 ' N ' HG21 ' A' ' 50' ' ' ILE . 10.2 mmtm -46.89 -48.94 21.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 49' ' ' ASN . 1.0 OUTLIER -61.61 -38.66 88.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.339 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.6 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 4.9 t -65.33 -25.27 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -86.03 -29.15 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -83.62 -14.07 52.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.176 . . . . 0.0 110.327 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.53 -58.86 2.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 16.2 ptp180 -39.19 -50.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 8.6 pt-20 -64.66 -56.42 13.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.3 -42.88 15.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' N ' ' A' ' 63' ' ' ALA . 3.1 t -59.07 -63.49 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.41 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 1.2 mtmp? -49.86 -38.8 36.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.78 -29.67 70.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.986 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -70.49 -14.91 62.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.4 mm -108.5 -147.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 1.4 t0 170.81 92.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -87.08 -49.27 7.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -44.88 -41.98 7.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -80.77 -142.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.316 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.443 ' CE ' ' HG3' ' A' ' 75' ' ' LYS . 3.9 mtt 61.87 106.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.407 ' O ' ' CB ' ' A' ' 71' ' ' SER . . . -49.71 -39.78 38.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.407 ' CB ' ' O ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER 166.35 159.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.022 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 126.51 142.15 5.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.7 mt -92.07 50.72 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 0.762 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -96.98 -15.87 20.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.249 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.443 ' HG3' ' CE ' ' A' ' 69' ' ' MET . 5.1 mppt? -47.31 -66.57 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.89 -36.14 26.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 4.1 mtpt -65.08 -70.73 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.407 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 4.9 ptm -56.16 -21.75 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 111.017 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.425 ' N ' ' O ' ' A' ' 75' ' ' LYS . 40.9 mt -74.38 -47.63 39.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -49.63 -25.96 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -92.93 -54.05 3.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.604 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -43.78 -59.14 2.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . 0.456 ' CB ' HD21 ' A' ' 18' ' ' LEU . 76.2 t -42.08 -70.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -43.04 -44.75 4.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.414 ' O ' ' N ' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -48.73 -68.35 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 89' ' ' LYS . 72.6 mm-40 -42.71 -48.16 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.459 ' CD1' HD12 ' A' ' 14' ' ' ILE . 0.4 OUTLIER -51.31 -42.44 61.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.414 ' N ' ' O ' ' A' ' 85' ' ' LYS . 29.2 t -59.06 -20.65 17.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -109.96 57.04 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 85.9 t -131.16 157.25 43.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.35 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 20.6 mttm 57.7 -179.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.609 ' O ' ' CD1' ' A' ' 93' ' ' TYR . 7.6 p 41.44 62.68 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.609 ' CD1' ' O ' ' A' ' 92' ' ' VAL . 44.6 p90 38.11 -158.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.446 1.091 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.442 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 89.0 p -162.4 124.26 2.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.998 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 43.15 -145.45 1.12 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.499 1.124 . . . . 0.0 111.048 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 97.62 1.09 Allowed 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.486 1.782 . . . . 0.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 64.0 p -145.22 148.04 33.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 73.83 -58.37 0.59 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.5 1.125 . . . . 0.0 111.033 179.98 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 45.0 t -127.22 85.15 2.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 0.0 109.977 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 72.9 m -112.0 130.65 55.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.026 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -102.86 104.71 2.61 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 70.8 m -127.53 -53.49 1.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 0.77 . . . . 0.0 110.026 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 41.3 t 51.06 99.14 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.458 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 120.86 130.34 3.85 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.531 1.144 . . . . 0.0 110.979 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.458 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 81.26 -64.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 0.787 . . . . 0.0 109.333 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -63.15 -28.53 70.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.1 mt -54.98 -73.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.98 -29.09 1.99 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -54.46 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.234 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 mttm -46.99 -39.62 12.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.428 HG13 ' CB ' ' A' ' 42' ' ' ALA . 23.5 mt -77.29 -43.53 30.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 84.3 m -42.51 -56.0 3.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 0.0 110.398 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.43 -35.38 72.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -62.93 -53.85 47.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.9 mt -66.2 -36.55 83.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -70.04 -27.22 64.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.107 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.35 -36.25 77.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.468 HD21 ' CG1' ' A' ' 31' ' ' VAL . 7.5 mt -67.78 -52.15 40.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.251 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.3 -27.33 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.5 m-20 -104.83 24.27 12.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -112.09 152.03 28.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.269 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -113.52 -30.36 6.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 27' ' ' ILE . 4.0 mp -69.27 -69.72 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.47 HD11 ' CG ' ' A' ' 76' ' ' ARG . 3.0 mm 56.19 106.13 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.403 ' OD1' ' C ' ' A' ' 28' ' ' ASN . 56.0 p30 -165.52 -169.05 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -59.62 -39.69 85.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -58.16 -50.62 72.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 110.28 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.468 ' CG1' HD21 ' A' ' 21' ' ' LEU . 76.5 t -49.8 -71.1 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.334 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 1.3 tt -40.55 -46.59 2.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -61.13 -49.4 77.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -64.69 -68.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.459 ' N ' ' O ' ' A' ' 31' ' ' VAL . 5.2 tmm? -39.62 -36.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.462 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 7.0 mt -55.84 -51.03 68.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.0 OUTLIER -49.74 -32.31 13.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 33.5 mm-40 -77.99 -27.86 49.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 110.29 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.437 ' N ' ' O ' ' A' ' 36' ' ' LEU . 95.8 t -83.63 -59.36 2.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.471 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.7 p -42.35 -39.47 2.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.454 ' CG2' ' OE1' ' A' ' 45' ' ' GLU . 3.0 m -51.06 -55.9 15.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.433 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.428 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.38 -47.51 13.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.455 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -61.38 -35.44 77.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.45 ' N ' ' O ' ' A' ' 41' ' ' THR . 11.1 mt -75.04 -32.46 61.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.454 ' OE1' ' CG2' ' A' ' 41' ' ' THR . 31.4 mt-10 -81.73 5.15 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -93.96 -82.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 171.63 40.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.483 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 5.2 m -108.39 175.79 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -86.68 147.34 25.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.448 HG22 ' CD ' ' A' ' 51' ' ' LYS . 1.7 tp -60.86 -40.37 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.448 ' CD ' HG22 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -64.61 -45.58 86.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.242 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 82.5 mt -55.86 -51.13 68.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.483 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 3.9 t -55.59 -18.73 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.423 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 3.4 tttt -85.3 -18.64 33.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' LEU . 19.9 mt-30 -92.02 -14.2 29.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.46 ' CD1' ' HG3' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -81.58 -45.03 16.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.423 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 15.3 ptp180 -55.51 -52.75 62.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.463 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -54.6 -54.11 45.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.463 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -57.4 -23.81 51.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.412 ' O ' ' N ' ' A' ' 63' ' ' ALA . 3.9 t -84.26 -66.9 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.462 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 13.7 mtmt -48.26 -46.46 35.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 7.9 t -56.18 -28.28 57.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.014 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -76.18 -16.17 59.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.1 mm -105.86 -157.37 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.421 ' HB3' ' CG ' ' A' ' 68' ' ' GLU . 0.3 OUTLIER -175.56 -54.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 70.02 -60.96 0.47 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.16 -30.79 0.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -103.88 74.24 1.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 10.2 mmt -137.85 -114.34 0.16 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 43.78 72.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 174.35 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.027 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -155.38 121.16 1.07 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.486 1.117 . . . . 0.0 110.952 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.3 mt -80.98 60.8 4.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.792 . . . . 0.0 109.264 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.453 ' O ' ' N ' ' A' ' 77' ' ' LYS . 2.9 m-20 -96.93 -5.09 38.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.465 ' HA ' ' CG ' ' A' ' 78' ' ' MET . 5.7 mtpt -40.18 -64.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.47 ' CG ' HD11 ' A' ' 27' ' ' ILE . 5.2 mtt180 -47.79 -34.47 8.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.351 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 74' ' ' ASN . 2.7 ttmm -74.08 -67.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.465 ' CG ' ' HA ' ' A' ' 75' ' ' LYS . 8.4 ptm -54.14 -18.45 3.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.44 ' N ' ' O ' ' A' ' 75' ' ' LYS . 73.3 mt -85.77 -50.14 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -53.91 -22.62 10.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.327 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -93.03 -61.67 1.53 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.606 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.38 -51.05 3.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 69.1 t -51.73 -70.0 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -51.4 -27.75 10.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.06 -23.14 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.46 ' HG3' ' CD1' ' A' ' 56' ' ' LEU . 12.7 tp10 -90.03 -15.79 31.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 3.9 mt -80.88 -17.87 49.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.409 HG22 ' N ' ' A' ' 89' ' ' LYS . 26.8 m -98.76 -33.23 4.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.409 ' N ' HG22 ' A' ' 88' ' ' VAL . 0.4 OUTLIER -90.15 76.08 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.421 1.076 . . . . 0.0 109.26 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 1.6 m -140.8 178.33 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.2 mttt -80.72 103.03 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER 61.66 145.0 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -61.66 -174.3 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 111.03 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -142.19 90.18 2.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 68.65 155.08 0.74 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.431 1.082 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 117.43 4.89 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.501 1.79 . . . . 0.0 111.035 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 2.7 m -48.42 101.36 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.041 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 37.0 t 64.13 99.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.05 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 O-C-N 124.53 1.144 . . . . 0.0 110.966 -179.997 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 t 47.45 81.9 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 0.737 . . . . 0.0 110.002 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 176.62 167.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -41.7 164.09 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.0 t 179.45 76.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.978 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 t -70.08 82.45 0.51 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.44 72.11 0.23 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.52 1.138 . . . . 0.0 111.033 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -44.63 -67.85 0.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.405 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER -71.41 -46.5 60.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 13' ' ' LYS . 3.3 mm? -42.59 -80.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -44.98 -29.61 2.18 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.66 -39.54 76.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.574 0.808 . . . . 0.0 110.324 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 mttp -64.05 -51.89 61.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.468 HD11 ' CD1' ' A' ' 87' ' ' LEU . 52.6 mt -68.27 -42.82 84.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.497 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.0 OUTLIER -38.82 -54.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.423 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -62.65 -44.55 95.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.982 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -47.83 -71.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 53.9 mt -49.58 -25.93 3.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.447 ' CB ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -65.84 -44.11 86.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.85 -41.72 7.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.005 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.452 HD23 ' CG1' ' A' ' 31' ' ' VAL . 3.9 mt -62.66 -56.99 12.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.3 t -50.68 -24.02 3.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.093 . . . . 0.0 109.998 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 64.6 m-20 -121.52 44.29 2.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.46 158.97 18.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -118.2 -38.21 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.352 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 38.4 mm -75.78 -69.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.4 mm 63.24 96.94 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.9 p30 -165.41 174.77 9.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -38.24 -34.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.582 1.176 . . . . 0.0 110.314 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 1.0 OUTLIER -61.39 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.452 ' CG1' HD23 ' A' ' 21' ' ' LEU . 87.3 t -40.01 -52.98 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.455 HD11 ' CD1' ' A' ' 66' ' ' LEU . 0.5 OUTLIER -57.66 -44.34 85.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 93.5 m-20 -62.35 -57.77 10.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.6 -62.28 1.84 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.411 ' CE ' HD13 ' A' ' 21' ' ' LEU . 4.5 tmm? -45.13 -48.97 12.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 6.8 mt -42.92 -55.02 3.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -55.01 12.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -51.09 -37.3 44.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 48.8 t -76.48 -65.15 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 55.8 m -41.55 -36.02 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 108.358 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.4 m -56.18 -54.72 41.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.453 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.91 -48.07 16.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.454 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.1 mm? -60.67 -52.42 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.273 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 17.0 mt -56.55 -38.0 71.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 62.0 mt-10 -77.36 1.08 20.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.403 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.78 -72.24 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 9.3 m-20 165.49 71.45 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.456 HG11 ' CG2' ' A' ' 53' ' ' VAL . 1.8 p -143.9 163.6 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.451 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 47.9 t30 -79.89 156.54 27.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.0 tp -84.06 -40.02 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.423 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 7.9 mmtp -59.95 -37.07 78.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.531 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -80.6 -46.18 16.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.456 ' CG2' HG11 ' A' ' 48' ' ' VAL . 2.2 t -54.34 -22.01 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.6 -24.67 38.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.408 ' O ' ' HG3' ' A' ' 58' ' ' GLU . 0.0 OUTLIER -87.3 -12.55 46.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.85 -55.74 4.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 14.6 ptp180 -46.05 -53.66 9.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.408 ' HG3' ' O ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -54.5 -47.27 73.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.339 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 -63.85 -20.98 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 69.6 t -86.95 -42.57 15.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.22 -21.58 66.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -31.53 62.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -70.31 -13.99 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.454 HG22 ' CG1' ' A' ' 79' ' ' ILE . 1.3 mm -102.86 -152.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.087 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.494 ' OD1' ' CG ' ' A' ' 67' ' ' GLU . 1.8 t70 177.22 84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.455 ' CD1' HD11 ' A' ' 32' ' ' LEU . 0.6 OUTLIER -80.73 -21.56 41.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.494 ' CG ' ' OD1' ' A' ' 65' ' ' ASP . 11.4 pt-20 -53.26 -45.31 68.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -133.27 90.59 2.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.409 ' HE1' ' CB ' ' A' ' 75' ' ' LYS . 2.1 ptp -143.06 97.78 3.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -116.29 -109.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.262 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.84 165.18 0.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.947 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . 98.71 -38.47 3.09 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 72' ' ' GLY . 0.7 OUTLIER 38.78 30.89 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 0.77 . . . . 0.0 109.307 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 72' ' ' GLY . 1.9 m120 -97.17 -13.22 22.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.448 ' O ' ' CG1' ' A' ' 79' ' ' ILE . 1.1 pttt -40.12 -55.58 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.341 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.403 ' HG3' ' N ' ' A' ' 77' ' ' LYS . 27.4 ptt180 -57.33 -41.41 79.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.283 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 74' ' ' ASN . 23.3 mmtt -60.12 -71.48 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 10.5 ptm -50.79 -26.05 5.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.454 ' CG1' HG22 ' A' ' 64' ' ' ILE . 13.5 mt -68.68 -35.91 72.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -64.49 -26.28 68.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.172 . . . . 0.0 110.302 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -92.64 -54.53 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.87 -53.13 3.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 76.3 t -49.06 -69.91 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -49.36 -42.06 40.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.983 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.66 -38.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 45.2 mm-40 -84.31 -47.65 10.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.296 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.468 ' CD1' HD11 ' A' ' 14' ' ' ILE . 56.4 mt -44.04 -48.84 8.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 33.1 m -65.99 -46.9 86.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.55 61.41 2.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 49.4 t -135.08 -57.73 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.11 -57.22 6.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 34.8 m -43.11 159.26 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.42 ' CE2' ' HA2' ' A' ' 95' ' ' GLY . 6.5 p90 -41.41 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 111.024 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 27.1 p -42.69 -90.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.011 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . 0.42 ' HA2' ' CE2' ' A' ' 93' ' ' TYR . . . 162.19 171.17 27.97 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 110.981 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . 0.457 ' O ' ' CB ' ' A' ' 97' ' ' SER . 18.3 Cg_endo -74.97 59.31 5.13 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.988 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' SER . . . . . 0.457 ' CB ' ' O ' ' A' ' 96' ' ' PRO . 0.9 OUTLIER 81.86 103.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.02 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 14.9 t -73.08 81.45 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 O-C-N 124.439 1.087 . . . . 0.0 110.98 -179.962 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.22 133.94 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 0.769 . . . . 0.0 109.988 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m 171.26 116.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.032 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.52 138.83 3.13 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.7 159.66 4.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 0.0 110.035 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 71.43 -63.14 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.017 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 176.25 -102.12 0.17 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.496 1.122 . . . . 0.0 111.029 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 77.37 -77.41 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 0.751 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.79 -30.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 9.7 mt -59.09 -68.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.424 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -52.8 -19.58 6.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.57 -37.55 62.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 110.335 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.4 -34.89 78.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.471 HG13 ' CB ' ' A' ' 42' ' ' ALA . 6.0 mt -84.63 -46.69 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.5 m -44.78 -35.65 2.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.399 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.44 -40.11 62.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.004 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.404 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.62 -64.32 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.3 mt -54.11 -20.64 6.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.13 -47.81 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.336 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 9.2 t -47.13 -37.68 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 110.0 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.47 HD21 ' CG1' ' A' ' 31' ' ' VAL . 7.7 mt -66.13 -55.82 14.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -24.36 1.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.002 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.2 m-80 -118.91 40.8 3.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -127.12 132.98 50.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -101.45 -14.61 17.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CG2' ' ND2' ' A' ' 28' ' ' ASN . 44.8 mm -76.51 -73.88 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.9 mm 59.11 97.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.524 ' ND2' ' CG2' ' A' ' 26' ' ' ILE . 12.5 p30 -162.04 -179.07 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.434 ' HG3' ' CD1' ' A' ' 66' ' ' LEU . 16.5 tt0 -50.34 -29.59 10.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.127 . . . . 0.0 110.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.12 -63.11 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.47 ' CG1' HD21 ' A' ' 21' ' ' LEU . 60.4 t -40.36 -55.26 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -55.39 -49.33 72.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . 0.42 ' ND2' ' O ' ' A' ' 29' ' ' GLU . 94.2 m-20 -55.56 -58.54 7.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.248 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.94 -62.48 1.67 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.453 ' HE3' ' CD1' ' A' ' 21' ' ' LEU . 1.0 OUTLIER -44.45 -46.22 9.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' O ' ' N ' ' A' ' 39' ' ' VAL . 9.0 mt -48.87 -55.49 11.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.09 -48.24 8.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.5 mm-40 -63.91 -34.31 77.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.449 ' N ' ' O ' ' A' ' 36' ' ' LEU . 45.7 t -74.37 -68.08 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.242 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 36' ' ' LEU . 13.7 p -42.31 -36.12 1.17 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 108.27 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 45' ' ' GLU . 2.2 m -56.67 -49.25 75.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.71 -47.38 30.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.342 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.459 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.3 mm? -65.04 -53.77 40.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.77 -27.32 40.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' THR . 2.6 mt-10 -77.74 -0.39 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -105.39 10.6 33.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 61.59 42.01 11.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.558 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 2.7 m -85.38 -163.25 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -109.12 118.85 37.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.432 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -46.51 -56.18 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.432 ' N ' HG23 ' A' ' 50' ' ' ILE . 2.6 mmtp -40.5 -51.65 2.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.524 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.1 OUTLIER -63.84 -49.72 71.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.558 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 4.4 t -51.0 -27.4 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.25 -38.99 60.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.401 ' O ' ' OE2' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.99 -13.67 60.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 110.312 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.43 -66.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 2.9 ptt85 -40.59 -55.54 2.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.277 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -52.88 -52.39 57.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 3.2 m-20 -56.38 -33.22 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 20.5 t -73.28 -64.36 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.43 -41.67 30.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -53.3 -40.7 64.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.99 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -64.24 -13.25 48.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.458 HG23 ' CG1' ' A' ' 79' ' ' ILE . 1.2 mm -109.0 -155.07 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER 175.38 105.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.434 ' CD1' ' HG3' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -85.68 -32.82 21.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -38.31 -49.67 1.42 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -131.25 82.48 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.501 ' CE ' ' HB3' ' A' ' 75' ' ' LYS . 0.0 OUTLIER -94.43 -10.46 32.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.999 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 63.42 -79.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 69' ' ' MET . 0.6 OUTLIER -122.47 -85.02 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 110.04 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 128.93 77.61 0.2 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 8.9 mt -122.47 -58.45 1.69 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 0.781 . . . . 0.0 109.255 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -86.88 -23.57 25.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.501 ' HB3' ' CE ' ' A' ' 69' ' ' MET . 0.0 OUTLIER -44.92 -66.1 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.421 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 6.6 ptt180 -49.94 -29.86 9.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.421 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.1 OUTLIER -72.26 -69.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.42 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 9.9 ptm -51.79 -25.97 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.458 ' CG1' HG23 ' A' ' 64' ' ' ILE . 24.6 mt -73.18 -23.3 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 3.4 pt20 -71.68 -26.68 62.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -42.15 9.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.562 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.28 -63.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 48.1 t -51.69 -58.62 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -46.23 -47.35 17.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.427 ' O ' ' N ' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -54.54 -65.7 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -39.36 -49.49 2.0 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.27 -47.57 78.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.258 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.427 ' N ' ' O ' ' A' ' 85' ' ' LYS . 61.9 t -53.66 -62.28 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 25.3 mtmt -43.18 -65.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.098 . . . . 0.0 109.278 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 28.1 m -67.32 -168.76 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.4 tttm 71.87 -60.4 0.52 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.456 ' CG1' ' O ' ' A' ' 92' ' ' VAL . 2.4 p -89.77 42.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.34 165.99 8.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.954 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.98 34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.009 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -89.63 -85.92 1.31 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 127.36 10.66 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.478 1.778 . . . . 0.0 111.023 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.0 t -158.68 -63.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.959 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 4.5 m 62.62 167.41 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.027 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 179.989 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m -162.03 164.74 28.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 110.012 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.1 t -156.18 114.86 3.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.045 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.22 -124.96 0.97 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.9 t -172.3 71.82 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 0.758 . . . . 0.0 109.967 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 29.5 t -174.04 -60.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 126.07 89.37 0.74 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.507 1.13 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.2 -51.31 47.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 0.747 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.93 -39.05 83.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.9 mt -52.65 -74.39 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -45.12 -25.16 0.99 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.5 1.125 . . . . 0.0 111.055 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.84 -51.22 60.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 0.78 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.34 -55.72 19.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.458 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.9 mt -63.48 -49.83 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.49 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -38.5 -54.98 1.46 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.401 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.57 -40.45 91.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.968 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.451 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -54.34 -63.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 46.1 mt -51.11 -51.72 50.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.7 mmt180 -56.46 -28.1 58.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.94 -25.18 64.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.048 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.445 HD12 ' CE ' ' A' ' 35' ' ' MET . 1.7 mt -84.86 -61.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.7 t -44.52 -30.25 0.85 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.966 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 53.2 m-20 -80.89 -41.99 22.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -57.01 173.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -128.72 -43.65 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.382 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.9 mp -58.55 -64.98 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 5.7 mm 60.89 92.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.7 p30 -143.33 -165.1 2.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.8 tt0 -55.05 -60.07 3.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -39.62 -59.54 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.433 ' CG1' HD21 ' A' ' 21' ' ' LEU . 67.2 t -39.37 -70.83 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.341 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.65 -64.38 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -41.45 -53.92 3.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.15 -56.22 24.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.445 ' CE ' HD12 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -47.45 -48.62 26.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.468 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 18.2 mt -52.23 -30.32 26.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -28.03 63.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 35' ' ' MET . 8.6 mm-40 -90.99 -21.51 21.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 61.4 t -90.26 -58.99 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.2 p -42.1 -38.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 108.317 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.451 ' O ' ' N ' ' A' ' 44' ' ' LEU . 2.2 m -58.61 -55.49 34.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.403 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.81 -49.8 5.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.45 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.4 mm? -60.6 -40.05 90.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 41' ' ' THR . 4.3 mt -70.11 -27.26 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 41' ' ' THR . 18.8 mt-10 -84.04 4.83 28.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -99.26 -86.5 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.2 t0 175.49 39.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.537 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.0 m -96.01 -174.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.427 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 53.7 t30 -100.65 137.41 39.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.5 tp -50.22 -43.09 21.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.427 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 2.0 mptt -63.37 -45.31 91.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -56.7 -43.25 80.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.108 . . . . 0.0 109.231 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.537 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 15.3 t -68.36 -21.29 26.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -78.89 -41.31 30.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.44 ' HA ' ' CG ' ' A' ' 58' ' ' GLU . 6.5 mm100 -78.76 -14.86 59.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.39 -66.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 1.4 ptt180 -39.89 -59.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.304 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.44 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -49.93 -52.05 36.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -55.37 -39.72 70.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.406 ' CG2' ' OE1' ' A' ' 86' ' ' GLU . 24.5 t -68.86 -43.95 82.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.468 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 0.7 OUTLIER -64.68 -27.05 68.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.336 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.52 -17.89 46.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.999 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -74.85 -16.61 60.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 0.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.6 mm -99.44 -147.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 7.9 t0 176.33 54.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -63.28 -35.38 80.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 109.259 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -50.58 -38.39 45.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.464 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -140.43 64.82 1.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.333 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -102.09 -6.71 22.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 111.02 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 67.38 -71.29 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' LEU . 4.1 m -143.67 -58.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . 0.49 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . 62.32 -77.95 0.02 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.536 1.147 . . . . 0.0 110.976 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.5 OUTLIER 64.17 -74.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 0.785 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 72' ' ' GLY . 2.6 m120 -68.19 -8.69 41.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.447 ' HG3' ' CD1' ' A' ' 79' ' ' ILE . 0.0 OUTLIER -39.74 -30.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.453 ' N ' ' C ' ' A' ' 74' ' ' ASN . 5.6 ptt180 -46.5 -26.09 0.8 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.427 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.0 OUTLIER -70.83 -65.65 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 5.5 ptm -58.73 -20.96 53.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.447 ' CD1' ' HG3' ' A' ' 75' ' ' LYS . 22.0 mt -75.89 -43.4 39.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -50.84 -24.73 3.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -92.94 -48.07 6.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.604 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.36 -36.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.6 t -68.88 -70.17 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.67 -36.68 7.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.25 -29.59 33.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.406 ' OE1' ' CG2' ' A' ' 60' ' ' VAL . 0.1 OUTLIER -90.26 -26.54 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 44.0 mt -72.79 -44.03 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 3.3 p -61.44 -28.4 43.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.404 ' O ' ' C ' ' A' ' 90' ' ' VAL . 1.7 mttp -72.44 -73.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.404 ' C ' ' O ' ' A' ' 89' ' ' LYS . 3.7 m -40.18 -61.61 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 2.0 mptt -132.23 120.23 21.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.345 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.7 OUTLIER -87.15 144.24 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.439 ' CD1' ' N ' ' A' ' 94' ' ' SER . 10.8 p90 -52.06 -38.65 57.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.439 ' N ' ' CD1' ' A' ' 93' ' ' TYR . 8.5 t -176.39 -66.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.008 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -39.93 156.58 0.03 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.531 1.145 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . 0.419 ' O ' ' N ' ' A' ' 98' ' ' SER . 18.2 Cg_endo -74.98 72.76 4.53 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.501 1.79 . . . . 0.0 110.962 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 69.45 -61.91 0.43 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.029 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' SER . . . . . 0.419 ' N ' ' O ' ' A' ' 96' ' ' PRO . 0.1 OUTLIER -41.32 152.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.995 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 38.4 m 65.88 161.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 0.745 . . . . 0.0 109.961 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -139.1 142.78 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.004 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.24 145.28 1.24 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.9 p -171.48 87.01 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 0.781 . . . . 0.0 109.989 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 95.7 p -139.59 87.89 2.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.002 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.09 76.55 0.41 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.67 -63.45 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 0.767 . . . . 0.0 109.274 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LYS . 26.1 t0 -72.87 -52.13 15.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.446 ' O ' ' N ' ' A' ' 13' ' ' LYS . 4.3 mm? -41.63 -71.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.72 -34.12 6.78 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.36 -32.01 66.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.786 . . . . 0.0 110.301 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' LEU . 10.2 mttt -69.59 -44.56 70.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.459 HG13 ' CB ' ' A' ' 42' ' ' ALA . 18.1 mt -75.4 -44.25 42.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.8 m -42.03 -33.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 27.2 t -73.35 -49.07 29.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.043 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -48.5 -70.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 72.0 mt -43.18 -39.93 3.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.74 -47.2 70.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 110.325 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.6 t -46.88 -34.71 5.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.443 HD11 ' CE ' ' A' ' 35' ' ' MET . 9.0 mt -72.5 -55.58 6.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 5.7 t -49.53 -23.31 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 69.8 m-20 -118.34 43.77 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -116.86 151.96 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.1 m -101.52 -39.4 7.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 110.421 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 15.0 mm -109.58 117.48 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.3 mm -102.79 91.57 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . 0.4 ' C ' ' OD1' ' A' ' 28' ' ' ASN . 39.9 p30 -129.79 -175.48 3.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 109.258 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.412 ' HA ' ' CD2' ' A' ' 66' ' ' LEU . 0.8 OUTLIER -59.2 -49.21 78.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -58.46 2.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.436 ' CG1' HD23 ' A' ' 21' ' ' LEU . 89.1 t -46.68 -55.78 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -54.76 -45.41 74.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 90.5 m-20 -60.11 -61.65 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.17 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -51.26 -59.33 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.443 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.8 tmm? -50.98 -43.47 60.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.97 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.2 mt -50.15 -55.42 15.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -61.67 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 78.6 mm-40 -48.26 -35.28 11.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.457 ' N ' ' O ' ' A' ' 36' ' ' LEU . 51.1 t -75.92 -64.16 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 36' ' ' LEU . 97.5 m -41.58 -43.66 2.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 108.269 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.437 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 2.0 m -53.62 -51.6 62.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.95 -49.87 15.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.438 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -60.36 -53.0 62.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 7.4 mt -55.94 -32.32 63.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 109.343 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.437 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 58.6 mt-10 -82.18 4.05 24.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.08 -80.67 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.8 t70 179.7 68.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.467 ' CG2' ' N ' ' A' ' 49' ' ' ASN . 1.4 p -144.76 163.72 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.467 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 2.3 t-20 -95.24 139.92 30.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.4 tp -54.66 -41.35 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.339 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.418 ' HD2' ' N ' ' A' ' 51' ' ' LYS . 3.9 mptt -58.01 -35.37 71.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 12.0 mt -76.35 -50.44 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.466 ' CG2' HG12 ' A' ' 48' ' ' VAL . 6.4 t -58.45 -17.31 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -33.28 59.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -84.97 -17.86 36.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 110.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.28 -66.34 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 1.1 ptt85 -38.58 -57.05 1.22 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.436 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -53.65 -56.2 19.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.436 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.8 OUTLIER -45.18 -46.37 12.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.309 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 77.8 t -68.2 -47.9 76.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.88 -23.19 6.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 12.9 t -78.42 -30.61 47.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.024 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -67.0 -18.58 65.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.402 HG23 ' CG1' ' A' ' 79' ' ' ILE . 2.2 mm -96.27 -143.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.402 ' O ' ' C ' ' A' ' 68' ' ' GLU . 41.9 t0 178.25 68.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.412 ' CD2' ' HA ' ' A' ' 29' ' ' GLU . 28.9 mt -49.57 -62.08 1.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -38.53 -45.22 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 65' ' ' ASP . 2.5 mt-10 -130.85 95.02 3.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.467 ' HE2' ' CG ' ' A' ' 75' ' ' LYS . 23.8 mtp -107.02 -12.79 15.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 64.5 -77.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.453 ' N ' ' O ' ' A' ' 69' ' ' MET . 0.4 OUTLIER -137.34 168.47 19.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.972 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -112.22 53.67 0.58 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.453 ' CD1' ' HB3' ' A' ' 71' ' ' SER . 3.9 mp -102.85 -61.06 1.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 77' ' ' LYS . 2.9 p30 -90.59 -28.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.467 ' CG ' ' HE2' ' A' ' 69' ' ' MET . 37.1 mmtm -39.76 -70.0 0.11 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 -46.18 -31.71 2.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.135 . . . . 0.0 110.332 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 74' ' ' ASN . 4.6 mtpp -74.31 -71.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.412 ' N ' ' O ' ' A' ' 74' ' ' ASN . 10.3 ptm -51.7 -24.35 5.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.402 ' CG1' HG23 ' A' ' 64' ' ' ILE . 20.3 mt -79.06 -25.15 12.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 0.3 OUTLIER -79.27 -29.38 42.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -92.87 -26.74 17.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.575 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -59.14 -61.13 2.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.251 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.1 t -51.29 -57.2 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.095 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -54.23 -49.94 68.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.454 ' O ' ' CG2' ' A' ' 88' ' ' VAL . 0.1 OUTLIER -45.77 -38.64 7.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 14.2 mm-40 -72.33 -51.03 22.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.328 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 74.4 mt -45.31 -51.2 11.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.454 ' CG2' ' O ' ' A' ' 85' ' ' LYS . 34.2 m -62.91 -36.7 76.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.411 ' N ' HG21 ' A' ' 88' ' ' VAL . 5.2 ttpt -62.49 -68.71 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 16.2 m -50.31 101.57 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.4 tttt 61.44 107.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . 0.428 ' CG1' ' O ' ' A' ' 92' ' ' VAL . 1.5 p -94.41 37.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -169.04 162.75 11.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 23.2 p -168.91 30.83 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.015 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 103.5 161.7 25.16 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 126.68 10.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.553 1.817 . . . . 0.0 111.057 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 1.9 t -86.3 168.29 14.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.046 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 60.3 m -147.59 -57.26 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.998 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m 57.99 173.36 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 0.775 . . . . 0.0 110.038 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -104.27 155.32 18.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.965 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -86.77 139.69 16.58 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.456 1.098 . . . . 0.0 110.964 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -118.01 -62.3 1.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 0.775 . . . . 0.0 110.021 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 78.05 93.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.4 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 126.87 -94.75 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.12 . . . . 0.0 110.987 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.4 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 77.91 -72.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.336 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . 0.441 ' O ' ' NZ ' ' A' ' 13' ' ' LYS . 4.0 m-20 -44.67 -31.65 1.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.419 ' C ' ' N ' ' A' ' 12' ' ' ARG . 7.1 mt -60.62 -75.73 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.12 -26.6 0.35 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -62.42 -62.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 0.0 110.282 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.441 ' NZ ' ' O ' ' A' ' 9' ' ' ASP . 25.2 mtmm -46.36 -56.16 6.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.465 HG13 ' CB ' ' A' ' 42' ' ' ALA . 12.3 mt -59.29 -52.26 62.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.504 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -40.22 -45.69 2.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -57.69 -44.7 86.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.068 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.457 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -57.92 -62.57 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.1 mt -52.75 -24.64 9.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -66.77 -51.61 53.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 6.5 t -44.96 -38.06 4.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.48 ' CD1' ' CE ' ' A' ' 35' ' ' MET . 1.4 mt -65.29 -62.36 1.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.6 t -48.51 -23.7 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.9 m-20 -118.25 37.1 4.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -101.36 170.08 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.9 m -129.45 -43.21 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 110.414 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.3 mp -76.59 -58.33 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.468 HD11 ' CG ' ' A' ' 76' ' ' ARG . 7.5 mm 52.79 99.65 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -156.69 -166.72 2.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -58.1 -38.75 77.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.8 tp10 -58.8 -58.18 9.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.308 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.402 ' C ' ' O ' ' A' ' 30' ' ' GLU . 41.7 t -39.66 -66.43 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 1.1 tt -48.51 -57.88 5.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -46.65 -49.62 18.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.77 -60.45 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.48 ' CE ' ' CD1' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -41.67 -45.94 3.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 40' ' ' CYS . 29.8 mt -51.05 -55.71 16.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.53 -24.9 2.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 64.6 mm-40 -89.35 -36.22 15.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 56.7 t -76.64 -61.06 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.427 ' SG ' ' N ' ' A' ' 41' ' ' THR . 12.8 p -41.81 -40.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.315 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.427 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 2.1 m -53.33 -56.82 13.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.37 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.465 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.59 -51.46 6.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.434 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.66 -50.6 73.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -57.42 -29.4 64.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 52.4 mt-10 -82.74 4.29 25.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.284 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -100.98 -81.02 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 13.5 t0 177.31 70.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.423 ' CG2' HG21 ' A' ' 53' ' ' VAL . 1.8 p -140.1 159.9 26.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 23.7 t30 -83.78 146.37 28.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.8 tp -61.15 -40.03 84.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.48 -39.5 94.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 15.8 mt -69.7 -46.5 65.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.325 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.423 HG21 ' CG2' ' A' ' 48' ' ' VAL . 7.9 t -62.47 -18.02 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.67 -23.4 39.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.4 mm-40 -91.65 -15.37 28.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -78.43 -49.89 12.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 10.1 ptp180 -46.34 -54.21 9.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 62' ' ' SER . 6.8 pt-20 -59.8 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -44.68 -26.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 24.7 t -87.11 -50.42 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.33 -21.08 61.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -77.11 -0.08 23.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -119.59 22.58 11.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.1 mm -127.02 -165.04 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -163.78 -69.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.26 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 71.1 -59.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -42.14 -70.78 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -90.39 81.63 6.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.315 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.7 mmt -142.61 99.0 3.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.988 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.442 ' O ' ' CB ' ' A' ' 71' ' ' SER . . . -47.75 -73.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 70' ' ' ALA . 0.4 OUTLIER 163.55 176.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.993 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . 0.472 ' O ' ' C ' ' A' ' 73' ' ' LEU . . . 119.51 39.29 0.68 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . 0.472 ' C ' ' O ' ' A' ' 72' ' ' GLY . 2.0 mp 35.32 54.07 0.78 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.414 ' O ' ' N ' ' A' ' 78' ' ' MET . 1.5 m120 -97.19 -51.28 4.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.43 ' O ' ' N ' ' A' ' 79' ' ' ILE . 11.9 mtpt -39.7 -67.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.468 ' CG ' HD11 ' A' ' 27' ' ' ILE . 0.0 OUTLIER -47.68 -38.83 15.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.128 . . . . 0.0 110.309 -179.951 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 5.8 mmpt? -67.15 -71.86 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.414 ' N ' ' O ' ' A' ' 74' ' ' ASN . 12.3 ptm -51.07 -24.43 3.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.43 ' N ' ' O ' ' A' ' 75' ' ' LYS . 50.0 mt -73.87 -56.81 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -46.73 -24.78 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -92.31 -48.59 6.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -46.12 -64.22 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 74.0 t -50.75 -59.14 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -45.07 -49.44 11.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -43.75 -64.26 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.16 -47.62 45.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.291 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 23.9 mt -56.65 -46.06 81.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 43.7 t -50.69 -62.13 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.358 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 2.9 ttmt -45.33 -60.37 2.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 33.2 m -74.39 -169.4 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.17 -63.83 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 4.2 p -51.97 161.93 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.524 ' C ' ' CD1' ' A' ' 93' ' ' TYR . 0.1 OUTLIER -47.72 172.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.42 -75.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.957 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 77.7 -140.55 24.37 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 86.45 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.462 1.77 . . . . 0.0 110.986 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.48 164.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.991 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -126.85 127.27 44.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 110.003 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 110.979 -179.976 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -153.4 172.37 17.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 109.998 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -127.37 170.17 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 109.974 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.49 120.42 4.66 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 111.047 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.3 t -159.65 125.2 4.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 0.76 . . . . 0.0 110.001 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 44.4 t 179.18 -51.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.001 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.449 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 160.91 -99.64 0.18 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.449 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 80.94 -66.33 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 0.775 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -44.37 -33.74 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.441 ' O ' ' N ' ' A' ' 13' ' ' LYS . 7.2 mt -52.16 -78.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.58 -33.05 4.39 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.474 1.108 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.92 -35.52 80.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 0.745 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 10' ' ' LEU . 3.0 mttp -63.08 -58.59 6.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.468 HG13 ' CB ' ' A' ' 42' ' ' ALA . 51.0 mt -62.13 -38.44 80.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.7 m -45.0 -55.42 5.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.431 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.2 -29.5 65.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.995 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.4 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -69.8 -62.81 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.097 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.437 ' HB3' ' CG ' ' A' ' 80' ' ' GLN . 93.4 mt -59.27 -37.35 77.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.9 mmt180 -67.09 -34.25 77.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.36 -36.98 54.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.981 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.448 ' O ' ' N ' ' A' ' 24' ' ' ALA . 2.8 mt -64.8 -66.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.92 -28.2 1.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 60.7 m-80 -106.91 40.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -116.09 -169.7 1.66 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -147.54 -45.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.0 mp -69.6 -62.44 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.1 mm 57.66 102.55 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -163.53 -167.0 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -54.89 -45.11 74.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.39 -60.25 3.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.486 1.116 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 53.7 t -39.98 -69.61 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.346 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -44.22 -55.95 4.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -49.83 -56.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.336 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.06 -65.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 4.3 tmm? -44.02 -47.1 8.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 111.008 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 6.5 mt -44.72 -54.36 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.32 -61.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 9.6 mm-40 -45.22 -30.08 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 61.2 t -82.85 -61.19 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.463 ' HB3' ' CG1' ' A' ' 53' ' ' VAL . 73.1 m -42.14 -39.0 1.86 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 108.338 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.9 m -59.2 -53.29 59.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.415 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.6 -50.56 23.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.435 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.4 mm? -58.28 -41.39 84.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 12.4 mt -66.99 -33.58 75.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 58.1 mt-10 -79.84 4.26 17.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.57 -81.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 13.4 m-20 169.75 41.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.574 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.8 m -95.09 -172.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.471 ' HB3' ' CG ' ' A' ' 52' ' ' LEU . 40.7 t30 -100.77 130.47 46.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.9 tp -46.93 -52.45 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.438 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 15.4 mmtt -55.75 -46.17 77.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.471 ' CG ' ' HB3' ' A' ' 49' ' ' ASN . 49.4 mt -54.59 -52.95 60.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.574 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 13.8 t -56.36 -24.01 17.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.63 -22.81 25.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -96.12 -13.56 23.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.346 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.3 OUTLIER -78.64 -53.05 7.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.406 ' CG ' ' N ' ' A' ' 58' ' ' GLU . 18.4 ptt180 -43.75 -52.26 6.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.407 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -62.17 -56.63 16.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 110.309 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -51.29 -27.27 9.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.332 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 5.6 t -81.86 -50.98 15.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -59.96 -30.28 68.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.97 -27.79 66.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.011 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -73.46 -9.73 58.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.274 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.458 ' CG2' ' HE1' ' A' ' 69' ' ' MET . 1.2 mm -109.86 -157.42 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 4.6 t70 178.84 49.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 2.5 mt -44.05 -43.96 7.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.59 -39.26 0.46 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.167 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -145.29 96.22 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.458 ' HE1' ' CG2' ' A' ' 64' ' ' ILE . 4.6 mmm -118.17 -95.71 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 111.019 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -176.65 -89.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.64 -76.77 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.02 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . 0.51 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . -177.6 -138.86 3.15 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.467 1.104 . . . . 0.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 60.12 -79.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 0.791 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.51 ' N ' ' O ' ' A' ' 72' ' ' GLY . 0.6 OUTLIER -60.08 -45.99 91.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.429 ' HG3' ' CE ' ' A' ' 69' ' ' MET . 0.0 OUTLIER -39.78 -65.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.3 mtt180 -47.49 -36.82 10.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 74' ' ' ASN . 1.8 mtpt -69.82 -70.99 0.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.3 ptm -50.78 -23.62 2.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.425 ' N ' ' O ' ' A' ' 75' ' ' LYS . 54.6 mt -76.03 -48.01 30.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.437 ' CG ' ' HB3' ' A' ' 18' ' ' LEU . 1.2 tt0 -61.61 -18.13 58.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.6 t-160 -91.11 -57.04 2.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.598 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.84 -52.58 5.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 97.9 t -56.65 -71.36 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -38.31 -45.65 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.987 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -63.73 0.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.404 ' C ' ' N ' ' A' ' 88' ' ' VAL . 78.1 mm-40 -49.89 -52.43 33.04 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 91.7 mt -45.01 -27.64 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . 0.404 ' N ' ' C ' ' A' ' 86' ' ' GLU . 3.0 t -79.31 -50.69 17.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -62.14 -35.14 77.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 38.8 t -60.3 -67.07 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.316 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -136.27 151.4 49.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 9.0 p -79.6 117.05 24.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.564 ' CE2' ' HA3' ' A' ' 95' ' ' GLY . 0.3 OUTLIER -40.75 158.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 110.994 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 5.1 m -92.7 72.95 4.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.001 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . 0.564 ' HA3' ' CE2' ' A' ' 93' ' ' TYR . . . -126.72 100.16 0.56 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 76.97 3.24 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.535 1.808 . . . . 0.0 111.004 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.35 158.69 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -102.32 100.94 11.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.003 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.435 1.084 . . . . 0.0 110.975 -179.964 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.8 t 62.52 109.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 0.762 . . . . 0.0 110.019 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 61.5 p -162.28 128.41 3.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 79.1 -148.18 31.17 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.543 1.152 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.6 p -153.17 127.18 9.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 0.803 . . . . 0.0 109.983 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.08 -169.57 1.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.933 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -119.97 84.98 0.38 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.33 -75.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 0.771 . . . . 0.0 109.271 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -88.3 -37.39 16.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.516 ' CD1' ' C ' ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.7 -55.16 18.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.307 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.29 -31.25 69.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.464 1.103 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.37 -34.53 72.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 0.788 . . . . 0.0 110.343 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.3 mtpp -58.87 -39.0 80.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.467 HG13 ' CB ' ' A' ' 42' ' ' ALA . 40.6 mt -85.84 -34.52 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 93.6 m -44.96 -39.54 5.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.82 -36.85 70.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.958 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -59.28 -65.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.401 HD12 ' CA ' ' A' ' 80' ' ' GLN . 42.7 mt -49.01 -28.96 4.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.58 -49.31 75.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -33.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.021 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.464 ' CD1' ' HE3' ' A' ' 35' ' ' MET . 4.4 mt -73.46 -54.66 7.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.4 t -49.55 -24.32 2.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.011 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 43.3 m-80 -115.15 36.91 3.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -112.89 148.9 33.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.249 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.5 m -99.53 -39.17 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.458 ' O ' ' CG2' ' A' ' 31' ' ' VAL . 12.2 mm -111.67 120.65 62.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.408 ' CG2' ' HE3' ' A' ' 69' ' ' MET . 3.2 mm -103.89 91.93 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.375 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 43.5 p30 -131.28 -172.28 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.327 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.416 ' HG3' ' CD1' ' A' ' 66' ' ' LEU . 5.9 tt0 -58.01 -47.71 82.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.414 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.7 tp10 -44.88 -64.21 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.458 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 88.3 t -39.37 -70.87 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -44.74 -61.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -43.38 -55.04 4.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.58 -47.74 78.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.464 ' HE3' ' CD1' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -57.19 -41.9 80.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 22.4 mt -59.96 -20.6 58.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.46 -39.39 77.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -84.25 -22.99 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 61.6 t -82.19 -57.89 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 17.2 p -42.39 -40.14 2.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 108.304 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.5 m -55.82 -53.88 51.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.427 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.91 -50.85 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.432 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.6 mm? -58.6 -47.73 83.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.62 -31.88 71.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.348 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -85.49 4.13 37.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.79 -87.47 0.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 31.8 t0 -178.99 60.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.469 ' CG1' HG21 ' A' ' 53' ' ' VAL . 54.3 t -125.23 159.74 31.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 14.3 t30 -85.86 154.32 21.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -58.34 -41.46 81.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 2.0 mmmt -64.54 -43.53 93.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 1.4 mm? -63.91 -52.43 59.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.469 HG21 ' CG1' ' A' ' 48' ' ' VAL . 16.8 t -54.5 -21.69 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -90.06 -24.13 21.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.9 pt20 -85.74 -15.04 43.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.261 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.401 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.8 OUTLIER -83.6 -58.5 2.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.419 ' HG3' ' N ' ' A' ' 58' ' ' GLU . 16.0 ptp180 -38.28 -49.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.42 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -64.26 -56.59 13.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 110.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.42 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -47.41 -26.51 1.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 9.2 t -79.97 -54.72 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -61.33 -26.46 67.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.73 -21.45 60.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.013 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -76.27 -24.43 54.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.432 ' CD1' HG12 ' A' ' 79' ' ' ILE . 1.3 mm -98.03 -142.25 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -164.36 -58.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.56 1.162 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.416 ' CD1' ' HG3' ' A' ' 29' ' ' GLU . 0.5 OUTLIER 78.76 -55.54 0.46 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 68' ' ' GLU . 14.5 pt-20 -48.89 -41.16 32.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -126.27 89.86 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.469 ' HE1' ' CG ' ' A' ' 75' ' ' LYS . 12.5 mtp -116.59 -13.72 10.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 66.55 -76.8 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 69' ' ' MET . 30.4 t -125.86 -80.82 0.62 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.027 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 143.4 69.39 0.02 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.0 mp -103.88 -95.81 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 0.758 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' O ' ' N ' ' A' ' 78' ' ' MET . 1.1 m120 -60.27 -22.78 63.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.469 ' CG ' ' HE1' ' A' ' 69' ' ' MET . 15.0 mmtt -39.17 -69.66 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.346 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 -45.41 -41.08 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.442 1.089 . . . . 0.0 110.282 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 80' ' ' GLN . 0.3 OUTLIER -64.7 -71.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.422 ' N ' ' O ' ' A' ' 74' ' ' ASN . 11.0 ptm -50.99 -23.3 2.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.454 ' N ' ' O ' ' A' ' 75' ' ' LYS . 23.7 mt -81.22 -28.37 10.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 77' ' ' LYS . 1.1 pp0? -78.79 -24.29 44.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . 0.401 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 2.1 t-80 -93.06 -35.25 13.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.609 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -52.16 -49.45 63.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 43.7 t -64.24 -52.37 56.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -51.64 -33.52 33.81 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.447 1.092 . . . . 0.0 110.97 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.65 -25.65 49.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -74.89 -10.29 59.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 39.2 mt -94.87 19.22 10.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -114.12 -41.18 3.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 90' ' ' VAL . 0.0 OUTLIER -65.23 -46.43 80.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.401 ' C ' ' O ' ' A' ' 89' ' ' LYS . 86.8 t -40.41 -69.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.17 110.78 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.162 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 1.9 p -42.63 -35.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.579 ' O ' ' CD1' ' A' ' 93' ' ' TYR . 5.3 p90 -161.12 139.52 9.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 89.2 p -111.13 103.82 12.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -127.89 -83.33 0.4 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 107.69 2.54 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.529 1.805 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.0 t -96.66 176.71 5.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.0 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 43.5 t 179.64 84.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.96 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 179.991 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 43.4 p -121.86 -57.41 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 0.781 . . . . 0.0 109.979 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -151.55 -56.91 0.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.24 118.89 0.53 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 55.4 m -111.64 97.43 6.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.747 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -155.4 -45.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.035 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.449 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 138.28 -99.36 0.28 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.493 1.12 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.449 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 81.01 -72.46 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 0.765 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.87 -33.71 3.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.296 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 7.1 mt -50.95 -79.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.6 -28.23 0.6 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.82 -53.25 57.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 0.754 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -49.65 -63.25 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.252 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.458 HD11 ' CD1' ' A' ' 87' ' ' LEU . 18.0 mt -56.18 -47.91 80.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.502 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.3 m -43.04 -50.95 5.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 44.2 t -63.67 -32.7 74.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -64.47 -41.99 96.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.404 ' CD2' HG22 ' A' ' 83' ' ' VAL . 14.5 mt -72.0 -37.94 69.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.6 mmm180 -70.11 -24.38 63.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -59.64 -40.91 89.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.985 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 24' ' ' ALA . 5.7 mt -62.71 -54.56 37.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.77 -29.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -82.28 -40.9 20.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -61.22 137.1 58.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 19.9 m -85.25 -34.78 21.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 28.4 mm -100.57 125.74 54.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.8 mm -110.32 96.75 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -133.97 -158.26 0.87 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . 0.424 ' O ' ' C ' ' A' ' 30' ' ' GLU . 0.7 OUTLIER -67.85 -55.42 12.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.424 ' C ' ' O ' ' A' ' 29' ' ' GLU . 1.1 tt0 -37.02 -51.23 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.432 ' CG1' ' CD2' ' A' ' 21' ' ' LEU . 77.2 t -48.32 -57.8 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -52.9 -51.39 61.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -49.97 -57.36 7.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.48 -61.37 2.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.453 ' O ' ' N ' ' A' ' 38' ' ' GLU . 0.4 OUTLIER -46.55 -52.32 13.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.452 ' O ' ' N ' ' A' ' 39' ' ' VAL . 10.6 mt -44.16 -57.51 3.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -33.78 15.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 109.258 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 31.6 mm-40 -78.79 -26.02 44.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.452 ' N ' ' O ' ' A' ' 36' ' ' LEU . 54.9 t -83.5 -64.87 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 13.8 p -42.69 -35.26 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.316 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.6 m -49.87 -54.74 17.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.35 -56.18 5.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.4 ' H ' ' CD2' ' A' ' 43' ' ' LEU . 3.0 mm? -52.95 -51.54 61.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 13.9 mt -57.63 -38.11 74.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 56.7 mt-10 -80.96 4.41 19.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.27 -86.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 1.8 t0 172.61 41.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.486 HG12 ' CD2' ' A' ' 52' ' ' LEU . 2.9 t -106.75 154.88 7.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.428 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 37.7 t30 -69.78 126.79 30.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . 0.433 HG21 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -52.39 -55.56 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.433 ' N ' HG21 ' A' ' 50' ' ' ILE . 19.0 mmtm -42.36 -53.61 4.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.581 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -62.28 -45.63 92.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.945 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.459 HG21 ' CG1' ' A' ' 48' ' ' VAL . 2.3 t -50.28 -38.61 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.425 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 10.1 ttpt -70.28 -25.13 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . 0.458 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -85.85 -13.86 46.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.264 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -83.36 -57.82 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.425 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 16.3 ptp180 -38.27 -48.98 1.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' N ' ' A' ' 61' ' ' LYS . 7.8 pt-20 -63.5 -56.45 15.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.417 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.34 -33.55 3.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 54.3 t -74.02 -39.71 51.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.1 OUTLIER -70.32 -19.57 63.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.26 1.57 24.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -120.96 22.11 11.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.1 mm -126.0 -166.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -160.81 87.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.434 ' O ' ' N ' ' A' ' 68' ' ' GLU . 9.5 mt -75.48 -51.74 12.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -38.53 -30.8 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 66' ' ' LEU . 25.4 tt0 -115.43 93.95 4.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.276 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.459 ' CE ' ' HG2' ' A' ' 75' ' ' LYS . 6.3 mtt -158.31 102.49 1.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 110.993 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -101.83 -39.14 7.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 52.6 m -127.56 -76.15 0.57 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.023 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 132.21 46.95 0.12 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 2.9 mp -79.02 -77.69 0.17 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -66.54 -38.96 88.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.422 1.076 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.459 ' HG2' ' CE ' ' A' ' 69' ' ' MET . 0.3 OUTLIER -43.79 -68.53 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.95 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.417 ' NH1' ' HB2' ' A' ' 21' ' ' LEU . 13.7 mmm180 -44.93 -28.71 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.298 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.15 -71.41 0.33 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 10.1 ptm -53.6 -26.97 24.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 111.041 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 63.2 mt -69.76 -49.64 56.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -60.19 -19.94 56.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -54.06 3.91 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 0.0 109.623 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.85 -62.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.294 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . 0.404 HG22 ' CD2' ' A' ' 18' ' ' LEU . 66.2 t -42.41 -70.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -47.24 -52.92 14.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -67.23 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 67.8 mm-40 -39.67 -55.01 1.97 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . 0.458 ' CD1' HD11 ' A' ' 14' ' ' ILE . 58.1 mt -56.63 -50.34 72.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 41.3 t -47.58 -57.47 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 13.3 mttm -51.03 -64.37 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 17.3 m -68.22 98.85 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.529 1.143 . . . . 0.0 109.271 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 58.74 172.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 3.1 t -54.7 133.4 18.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 109.333 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.438 ' CD2' ' N ' ' A' ' 94' ' ' SER . 39.0 p90 -39.63 -43.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' SER . . . . . 0.438 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 2.1 t 59.89 95.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 174.49 172.23 39.42 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.496 1.123 . . . . 0.0 111.054 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -49.51 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.5 1.789 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.88 122.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 19.3 p -145.73 162.52 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.986 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.557 1.161 . . . . 0.0 110.986 179.994 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 27.9 p -42.12 -59.48 1.75 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 0.751 . . . . 0.0 110.018 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.4 t 61.43 164.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -144.79 117.29 1.01 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.109 . . . . 0.0 111.029 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.65 -56.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 110.024 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.7 t 71.46 77.02 0.17 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.962 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.411 ' O ' ' CB ' ' A' ' 8' ' ' ALA . . . 135.12 -99.23 0.32 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.507 1.129 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.411 ' CB ' ' O ' ' A' ' 7' ' ' GLY . . . 78.5 -67.08 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 0.733 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -49.82 -30.4 9.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 8.3 mt -56.15 -73.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.72 -27.72 9.77 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -17.99 65.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 0.771 . . . . 0.0 110.32 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -79.6 -33.8 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.458 HG13 ' CB ' ' A' ' 42' ' ' ALA . 46.4 mt -90.97 -46.84 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.9 m -39.46 -33.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.402 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.4 t -80.26 -46.48 16.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -47.3 -63.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 mt -49.96 -43.24 50.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.422 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -55.61 -44.77 77.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.1 t -41.52 -28.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.455 HD21 ' CG1' ' A' ' 31' ' ' VAL . 10.2 mt -77.32 -63.88 1.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -39.21 -30.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.939 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 21' ' ' LEU . 61.2 t-20 -83.95 -50.88 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -47.1 155.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -115.12 -39.25 3.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.413 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 4.8 mp -62.57 -59.03 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 4.6 mm 53.86 81.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 3.7 p30 -132.31 -169.21 2.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -53.13 -53.89 43.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -46.09 -58.52 3.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.274 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.455 ' CG1' HD21 ' A' ' 21' ' ' LEU . 53.8 t -40.05 -70.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.467 HD13 ' CD1' ' A' ' 66' ' ' LEU . 0.1 OUTLIER -45.05 -56.67 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -47.34 -51.88 18.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.32 -62.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' MET . . . . . . . . . . . . . 8.2 tmm? -44.71 -52.4 8.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 39' ' ' VAL . 8.9 mt -41.07 -56.16 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.72 -49.26 19.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 47.8 mm-40 -57.7 -30.08 65.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.417 ' N ' ' O ' ' A' ' 36' ' ' LEU . 58.9 t -83.09 -60.01 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 58.8 m -42.06 -37.68 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 44' ' ' LEU . 5.7 m -57.21 -54.15 50.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.28 -47.67 2.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.441 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.1 mm? -60.2 -47.18 87.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.105 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 41' ' ' THR . 27.8 mt -62.81 -40.51 97.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 88.1 mt-10 -74.67 -1.35 21.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.49 -85.92 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.5 t70 176.18 63.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.473 ' CG1' HG22 ' A' ' 53' ' ' VAL . 72.0 t -133.73 151.91 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -67.28 142.44 56.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.8 tp -67.61 -39.56 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp -61.39 -43.2 99.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.541 ' C ' ' CD1' ' A' ' 52' ' ' LEU . 0.0 OUTLIER -74.68 -40.74 61.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.473 HG22 ' CG1' ' A' ' 48' ' ' VAL . 2.1 t -58.66 -34.59 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.0 mttt -78.65 -15.31 58.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -13.84 38.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.09 -56.48 4.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 6.8 ptm180 -39.42 -52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.5 pt-20 -61.53 -56.89 15.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . 0.414 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -50.55 -25.99 4.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.238 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.429 ' O ' ' N ' ' A' ' 63' ' ' ALA . 4.7 t -83.94 -56.45 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -42.71 -35.87 1.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.95 -47.65 77.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.984 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -62.65 -17.9 61.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . . . . . . . . . 1.7 mm -94.8 -144.75 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.493 ' O ' ' CG ' ' A' ' 69' ' ' MET . 3.8 t0 173.5 60.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . 0.482 ' HA ' ' CG ' ' A' ' 69' ' ' MET . 6.8 mp -53.63 -66.5 0.38 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -50.04 -20.49 0.97 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.297 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.456 ' C ' ' O ' ' A' ' 65' ' ' ASP . 0.6 OUTLIER -125.36 60.42 1.23 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.493 ' CG ' ' O ' ' A' ' 65' ' ' ASP . 4.0 ppp? 179.46 120.25 0.05 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -83.78 -93.57 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 8.6 t -144.27 167.72 21.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.99 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 153.0 128.86 1.35 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.5 -38.85 21.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 0.736 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.412 ' O ' ' N ' ' A' ' 77' ' ' LYS . 3.0 t30 -52.12 -51.9 54.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.448 ' O ' ' CG1' ' A' ' 79' ' ' ILE . 0.2 OUTLIER -44.4 -56.39 4.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.302 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -55.7 -32.1 63.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.095 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.0 OUTLIER -72.21 -63.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' MET . . . . . 0.405 ' N ' ' HG2' ' A' ' 77' ' ' LYS . 10.9 ptm -58.61 -22.91 57.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.99 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.448 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 46.4 mt -77.39 -43.79 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -56.12 -28.83 59.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -86.58 -46.68 9.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.557 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -45.21 -66.08 0.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 109.264 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 56.1 t -43.04 -63.51 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -50.32 -34.51 23.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.06 -35.67 64.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . 0.47 ' O ' ' CG1' ' A' ' 90' ' ' VAL . 1.5 mp0 -88.89 -44.87 10.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -52.04 -27.63 14.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 1.7 p -92.52 -26.05 4.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 11.3 mmtp -93.5 66.74 3.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.47 ' CG1' ' O ' ' A' ' 86' ' ' GLU . 2.5 m -138.68 163.92 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.267 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.5 mtpt -47.79 114.43 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 9.8 p -141.77 152.42 19.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.5 p90 -53.33 -170.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.55 -73.74 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 110.056 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 94.74 -168.39 27.7 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -43.41 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 50.4 p -162.59 126.74 3.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 5.3 t -89.01 112.59 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.068 0 O-C-N 124.505 1.128 . . . . 0.0 110.978 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.969 -0.853 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -118.17 177.32 4.84 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 0.774 . . . . 0.0 109.976 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 67.5 m -135.76 125.69 25.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.972 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 57.84 98.41 0.01 OUTLIER Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.504 1.128 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.5 t -170.1 67.3 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 0.797 . . . . 0.0 110.005 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -67.04 85.34 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.4 88.54 0.01 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.92 -54.73 16.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -38.13 89.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.98 -64.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.337 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -55.68 -21.96 30.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -79.05 -26.18 43.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.282 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -71.56 -28.3 63.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.473 HG13 ' CB ' ' A' ' 42' ' ' ALA . 27.4 mt -94.82 -49.61 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.5 m -39.77 -43.82 1.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -66.76 -44.68 80.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.956 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.41 -60.58 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.5 mt -53.54 -34.19 57.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.44 -49.78 72.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.317 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.95 -30.72 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.004 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.463 HD21 ' CG1' ' A' ' 31' ' ' VAL . 3.3 mt -73.55 -53.64 10.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' SER . . . . . 0.439 ' O ' ' NH2' ' A' ' 76' ' ' ARG . 7.6 t -50.96 -25.34 4.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 110.044 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 46.6 t-20 -89.64 -36.17 15.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.32 142.26 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -108.5 -22.75 12.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.371 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 5.0 mp -77.12 -55.82 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ILE . . . . . 0.473 ' CD1' ' HD2' ' A' ' 76' ' ' ARG . 3.2 mm 53.48 79.67 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 52.6 p30 -127.81 -171.55 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -57.19 -44.42 83.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' GLU . . . . . 0.411 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.5 tt0 -53.37 -57.55 10.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . 0.463 ' CG1' HD21 ' A' ' 21' ' ' LEU . 58.7 t -38.99 -60.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.08 -60.14 3.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.292 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.1 m-20 -40.57 -55.57 2.3 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.8 -54.08 50.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' MET . . . . . 0.43 ' CE ' HD12 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -50.97 -47.42 61.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.44 ' CD1' ' HG3' ' A' ' 61' ' ' LYS . 16.0 mt -54.55 -33.3 59.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.82 -29.52 64.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -88.11 -25.04 23.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' VAL . . . . . 0.423 ' N ' ' O ' ' A' ' 35' ' ' MET . 60.6 t -87.08 -60.69 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' CYS . . . . . 0.434 ' SG ' ' N ' ' A' ' 41' ' ' THR . 13.7 p -42.68 -40.28 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.454 ' O ' ' N ' ' A' ' 44' ' ' LEU . 2.9 m -53.68 -54.56 36.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . 0.473 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.54 -47.58 10.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . 0.454 ' N ' ' CD2' ' A' ' 43' ' ' LEU . 1.2 mm? -61.58 -37.45 83.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 41' ' ' THR . 10.8 mt -73.29 -30.66 63.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 41' ' ' THR . 45.6 mt-10 -80.06 4.5 16.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.2 -85.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.4 t0 171.99 40.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . 0.484 ' CG2' ' CG2' ' A' ' 53' ' ' VAL . 3.9 m -99.16 -176.37 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' ASN . . . . . 0.46 ' CB ' ' CD1' ' A' ' 52' ' ' LEU . 49.0 t30 -91.93 134.75 34.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.2 tp -55.84 -42.17 69.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . 0.431 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 13.3 mmtt -62.51 -45.76 91.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.46 ' CD1' ' CB ' ' A' ' 49' ' ' ASN . 4.4 mt -57.3 -50.67 72.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' VAL . . . . . 0.484 ' CG2' ' CG2' ' A' ' 48' ' ' VAL . 4.1 t -56.32 -30.44 30.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -69.03 -32.28 71.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 29.7 mm-40 -84.67 -14.29 48.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.458 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -74.85 -63.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . 0.458 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.8 OUTLIER -34.44 -69.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 61' ' ' LYS . 3.1 pt-20 -45.97 -57.46 4.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.249 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -45.17 -46.79 12.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.48 ' O ' ' CD1' ' A' ' 64' ' ' ILE . 91.0 t -61.87 -36.32 73.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.37 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' LYS . . . . . 0.454 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.0 OUTLIER -80.51 -9.23 59.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.2 OUTLIER -87.67 -17.24 32.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . 0.4 ' O ' ' CD1' ' A' ' 64' ' ' ILE . . . -107.08 39.55 1.85 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' ILE . . . . . 0.48 ' CD1' ' O ' ' A' ' 60' ' ' VAL . 1.1 mm -134.26 -159.66 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ASP . . . . . 0.421 ' O ' ' CG ' ' A' ' 69' ' ' MET . 20.6 t0 -176.49 86.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' LEU . . . . . . . . . . . . . 1.7 mt -86.6 -46.93 9.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.312 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -44.27 -33.04 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 110.253 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 -135.35 100.19 4.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.333 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' MET . . . . . 0.503 ' O ' ' CB ' ' A' ' 70' ' ' ALA . 15.3 mtp -127.34 -99.07 0.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.138 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' A' ' 69' ' ' MET . . . 162.88 -77.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -148.11 -55.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.988 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 147.89 78.55 0.03 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.524 1.14 . . . . 0.0 110.943 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 9.5 mt -124.36 -83.21 0.65 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 0.783 . . . . 0.0 109.305 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -76.37 -19.82 57.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' LYS . . . . . 0.462 ' HG2' ' CE ' ' A' ' 69' ' ' MET . 0.1 OUTLIER -52.37 -50.02 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ARG . . . . . 0.473 ' HD2' ' CD1' ' A' ' 27' ' ' ILE . 0.0 OUTLIER -58.14 -29.15 65.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.246 -179.921 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 80' ' ' GLN . 33.2 mmtt -74.73 -70.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 11.1 ptm -48.95 -25.87 2.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' ILE . . . . . 0.423 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 43.8 mt -79.41 -33.19 15.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 77' ' ' LYS . 12.9 mt-30 -71.34 -23.28 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.307 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -88.97 -47.23 8.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.596 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.27 -68.02 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 72.3 t -42.1 -66.89 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.87 -49.44 4.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 89' ' ' LYS . 0.6 OUTLIER -49.04 -63.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -52.73 -20.61 3.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -78.33 -45.71 21.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -81.41 -15.88 12.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.421 ' N ' ' O ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -86.78 -84.62 0.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -180.0 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . 0.403 ' O ' ' O ' ' A' ' 89' ' ' LYS . 2.1 t 59.2 155.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 69.44 88.99 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 51.3 t -95.07 -68.76 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 p90 -156.77 -174.71 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 34.4 p -50.58 -93.41 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.491 1.12 . . . . 0.0 110.0 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 119.18 -157.71 15.23 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.518 1.136 . . . . 0.0 110.981 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -56.18 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.476 1.777 . . . . 0.0 111.001 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 62.9 p 56.48 76.36 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.6 t -58.98 142.03 52.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t0 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.46 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.83 -24.44 4.25 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.7 -30.58 65.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 0.0 110.262 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.4 mtpp -72.24 -35.41 68.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.684 HD11 ' CD2' ' A' ' 43' ' ' LEU . 41.1 mt -84.89 -45.11 17.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -38.84 -60.84 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.34 -40.46 35.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -58.35 -64.84 0.78 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.409 HD12 ' CD2' ' A' ' 84' ' ' PHE . 89.6 mt -54.58 -35.79 63.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.333 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.8 mmt180 -65.32 -22.89 66.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.1 -17.15 63.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.957 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.802 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.8 mt -83.39 -59.3 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 6.6 p -38.84 -34.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.8 t30 -80.77 -48.33 12.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -48.84 148.1 2.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.2 m -114.81 -31.89 5.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.427 ' HA ' HD13 ' A' ' 26' ' ' ILE . 20.8 mm -65.27 -68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.0 mm 64.04 101.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.594 ' OD1' HG23 ' A' ' 31' ' ' VAL . 48.5 p30 -154.09 178.47 9.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 21.1 tt0 -48.22 -45.53 34.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.73 -54.32 35.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.594 HG23 ' OD1' ' A' ' 28' ' ' ASN . 53.0 t -44.26 -71.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.38 -53.35 6.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.1 t30 -50.63 -50.61 53.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -64.3 -64.37 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.802 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.4 tmm? -45.38 -35.33 3.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.478 HD23 ' HA ' ' A' ' 36' ' ' LEU . 6.4 mt -56.82 -51.31 69.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.6 -21.99 2.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -90.01 -25.63 20.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.474 HG13 HD13 ' A' ' 14' ' ' ILE . 99.3 t -90.53 -58.65 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.4 p -41.66 -35.7 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.76 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.3 m -56.1 -60.85 2.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.464 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.88 -52.2 3.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.684 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -57.15 -44.84 83.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 41' ' ' THR . 9.7 mt -64.12 -33.7 76.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.76 ' OE1' HG22 ' A' ' 41' ' ' THR . 32.0 mt-10 -82.17 4.23 24.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.49 -57.05 2.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.8 OUTLIER 158.9 -27.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.785 HG12 HG23 ' A' ' 53' ' ' VAL . 25.2 t -39.88 142.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -73.28 140.65 46.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.436 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.6 tp -53.48 -39.19 35.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.411 ' CD ' HG23 ' A' ' 50' ' ' ILE . 12.7 mptt -57.85 -32.2 67.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 63.6 mt -79.25 -54.06 6.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.785 HG23 HG12 ' A' ' 48' ' ' VAL . 15.2 t -54.97 -22.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.03 -21.58 40.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.5 pt20 -96.41 -13.07 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.44 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.8 OUTLIER -78.7 -51.11 10.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.449 ' HB2' HD13 ' A' ' 36' ' ' LEU . 7.8 ptt85 -45.69 -51.48 12.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.339 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 57' ' ' ARG . 7.7 pt-20 -62.63 -56.35 18.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.402 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -51.33 -27.3 9.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.319 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.78 HG22 ' HG3' ' A' ' 86' ' ' GLU . 41.8 t -84.53 -62.62 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -38.81 34.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 5.7 t -70.48 -26.1 63.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.464 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.15 -15.55 62.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.762 HG23 ' CE ' ' A' ' 78' ' ' MET . 2.1 mm -104.9 -143.3 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.511 ' H ' HG22 ' A' ' 64' ' ' ILE . 33.6 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.251 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.422 ' HG2' ' N ' ' A' ' 78' ' ' MET . 0.0 OUTLIER -77.08 -65.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.762 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.7 ptm -52.48 -23.62 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 40.9 mt -81.02 -50.95 16.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -59.17 -30.66 68.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.253 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.447 ' O ' ' N ' ' A' ' 85' ' ' LYS . 0.3 OUTLIER -88.1 -41.84 12.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.152 . . . . 0.0 109.577 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 82' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -44.8 -58.85 2.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 79.4 t -57.13 -65.34 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.152 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' PHE . . . . . 0.409 ' CD2' HD12 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -45.8 -24.95 0.44 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.933 -179.95 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER -80.6 -52.68 7.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.78 ' HG3' HG22 ' A' ' 60' ' ' VAL . 28.4 mm-40 -50.25 -39.03 43.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.483 HD11 HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.9 t0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -58.49 -74.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.24 -23.89 2.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.524 1.14 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.49 -37.0 57.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 0.77 . . . . 0.0 110.287 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' LEU . 14.1 mtpt -65.6 -20.87 66.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.466 HG13 ' CB ' ' A' ' 42' ' ' ALA . 53.1 mt -96.66 -42.42 12.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.346 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.469 ' O ' ' CG ' ' A' ' 19' ' ' ARG . 3.4 m -46.03 -30.36 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.414 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.9 t -78.98 -37.37 39.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -67.03 -49.5 65.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 45.1 mt -62.6 -50.52 70.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.359 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CG ' ' O ' ' A' ' 15' ' ' THR . 30.6 mmm-85 -63.41 -27.46 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.74 -36.64 62.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.768 HD22 HG12 ' A' ' 31' ' ' VAL . 13.3 mt -63.62 -55.71 21.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 p -39.05 -32.57 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.95 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.404 ' N ' ' C ' ' A' ' 21' ' ' LEU . 1.9 t-20 -78.49 -50.93 10.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -45.16 148.45 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -112.81 -32.48 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.393 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.53 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.7 mp -67.71 -60.27 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.454 HD12 ' HB3' ' A' ' 76' ' ' ARG . 3.5 mm 58.59 101.98 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.592 ' ND2' HG23 ' A' ' 31' ' ' VAL . 2.3 p30 -157.25 -176.08 5.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -52.63 -35.79 55.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.266 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 0.4 OUTLIER -59.29 -64.61 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.489 1.118 . . . . 0.0 110.31 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.768 HG12 HD22 ' A' ' 21' ' ' LEU . 61.8 t -39.82 -50.01 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.614 HD23 ' HG ' ' A' ' 36' ' ' LEU . 1.2 tt -59.86 -46.09 90.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 85.9 m-20 -59.33 -57.68 11.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.77 -57.45 12.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.762 ' HE1' HD11 ' A' ' 21' ' ' LEU . 7.5 tmm? -49.75 -49.16 49.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.614 ' HG ' HD23 ' A' ' 32' ' ' LEU . 7.1 mt -43.04 -56.37 3.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.59 -60.95 1.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 81.1 mm-40 -47.62 -35.01 8.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.102 . . . . 0.0 110.282 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.447 ' N ' ' O ' ' A' ' 36' ' ' LEU . 59.5 t -77.22 -57.98 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.409 ' C ' ' O ' ' A' ' 39' ' ' VAL . 86.3 m -41.44 -39.7 1.57 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 108.294 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.673 HG22 ' CD ' ' A' ' 45' ' ' GLU . 5.8 m -52.94 -55.74 21.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.392 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.56 -50.97 9.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.6 mm? -58.0 -47.67 82.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.457 HD21 HD13 ' A' ' 50' ' ' ILE . 12.2 mt -61.27 -35.01 76.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.673 ' CD ' HG22 ' A' ' 41' ' ' THR . 41.6 mt-10 -80.87 4.92 17.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -92.54 -60.63 1.78 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.5 OUTLIER 159.65 -26.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.63 ' CG2' HG23 ' A' ' 53' ' ' VAL . 9.8 m -44.04 166.79 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -83.67 150.08 26.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.571 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.6 tp -59.92 -40.52 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.571 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.2 OUTLIER -62.82 -43.42 98.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -59.89 -45.81 91.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.63 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.8 t -63.54 -16.56 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 9.3 mttt -80.93 -39.41 26.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.6 mm100 -79.86 -14.74 58.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -73.81 -66.25 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 56' ' ' LEU . 1.7 ptt85 -38.2 -57.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.445 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -52.89 -55.99 19.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.445 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 1.4 m-20 -50.71 -34.62 27.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.793 HG22 ' HG3' ' A' ' 86' ' ' GLU . 24.7 t -74.73 -55.85 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.25 -40.53 11.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.67 -37.72 73.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -65.45 -14.59 61.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.64 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -105.0 -157.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.64 ' H ' HG22 ' A' ' 64' ' ' ILE . 2.2 t0 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.454 ' HB3' HD12 ' A' ' 27' ' ' ILE . 26.0 ptt180 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 9.0 ttmt -79.96 -64.77 1.11 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.412 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 4.6 ptm -53.4 -29.31 34.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.506 HD11 HG21 ' A' ' 64' ' ' ILE . 15.5 mt -61.53 -54.9 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.09 -28.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.289 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 82' ' ' ALA . 2.2 t-160 -92.88 -51.81 4.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.595 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.62 -58.98 1.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 73.8 t -52.22 -65.32 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -43.82 -47.52 8.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.57 -56.99 14.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.793 ' HG3' HG22 ' A' ' 60' ' ' VAL . 7.7 mm-40 -48.39 -48.31 36.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.265 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 83.6 mt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.27 -74.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -42.73 -33.09 1.5 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.116 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -41.93 65.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 0.756 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' LEU . 13.8 mttt -61.03 -35.26 76.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 11.4 mt -83.51 -49.82 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.4 m -38.4 -58.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.425 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.92 -44.68 50.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -55.72 -38.66 70.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 44.3 mt -66.38 -46.36 76.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.427 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -61.52 -39.52 91.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.37 -27.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.845 HD22 ' CG1' ' A' ' 31' ' ' VAL . 7.2 mt -84.03 -55.85 3.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 30.2 t -49.3 -30.43 7.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.994 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -81.49 -30.42 33.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -69.57 169.37 12.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -124.16 -43.75 2.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.413 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.51 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -56.79 -67.47 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.58 HD12 ' HB3' ' A' ' 76' ' ' ARG . 4.6 mm 61.42 99.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.499 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.4 p30 -152.85 -157.74 0.82 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -60.6 -61.04 2.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -39.16 -56.12 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.845 ' CG1' HD22 ' A' ' 21' ' ' LEU . 72.4 t -44.46 -71.12 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.63 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.5 OUTLIER -41.75 -53.15 3.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -53.1 -60.2 3.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -52.91 -61.47 2.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.337 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.838 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.0 tmm? -48.08 -50.11 29.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.693 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -42.14 -56.65 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -45.09 -59.65 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 29.4 mm-40 -47.65 -33.52 6.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.452 ' O ' ' HB3' ' A' ' 42' ' ' ALA . 58.0 t -79.23 -59.68 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.405 ' C ' ' O ' ' A' ' 39' ' ' VAL . 59.9 m -41.65 -55.25 3.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.4 ' O ' ' N ' ' A' ' 45' ' ' GLU . 1.1 m -40.93 -50.1 3.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.88 -47.95 31.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.495 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.6 mm? -60.37 -41.15 93.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -67.99 -36.49 80.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 41' ' ' THR . 70.0 mt-10 -78.48 2.29 19.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.829 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -107.77 -91.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.414 ' OD1' ' O ' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -173.42 74.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.847 HG12 HG23 ' A' ' 53' ' ' VAL . 66.3 t -140.3 149.65 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.622 ' HB2' HD12 ' A' ' 52' ' ' LEU . 7.8 t-20 -74.66 151.02 39.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.609 HG23 ' CD ' ' A' ' 51' ' ' LYS . 2.0 tp -61.88 -40.23 86.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.609 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -62.31 -40.03 94.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 0.0 109.287 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.622 HD12 ' HB2' ' A' ' 49' ' ' ASN . 10.9 mt -70.77 -49.37 47.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.359 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.847 HG23 HG12 ' A' ' 48' ' ' VAL . 7.1 t -57.91 -24.65 23.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.439 ' HA ' ' CD ' ' A' ' 57' ' ' ARG . 13.1 mtpp -90.07 -20.31 23.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.115 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.551 ' CD ' HD23 ' A' ' 52' ' ' LEU . 1.7 pt20 -88.98 -14.25 36.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.307 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.477 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.9 OUTLIER -82.59 -54.97 4.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.477 ' N ' HD23 ' A' ' 56' ' ' LEU . 11.2 ptp180 -40.51 -52.84 2.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.412 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.8 pt-20 -59.82 -57.09 14.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.412 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -49.98 -31.45 12.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.693 HG11 HD21 ' A' ' 36' ' ' LEU . 9.9 t -73.75 -67.97 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.493 ' HG2' HD22 ' A' ' 32' ' ' LEU . 7.4 mtmt -44.51 -37.76 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.68 -41.45 88.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.005 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.499 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -57.24 -22.8 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.702 ' HA ' ' HE1' ' A' ' 78' ' ' MET . 1.3 mm -99.09 -149.36 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.568 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t0 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.58 ' HB3' HD12 ' A' ' 27' ' ' ILE . 5.2 ptt180 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.6 -71.56 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.095 . . . . 0.0 109.277 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.702 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 11.7 ptm -52.14 -28.33 17.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.422 ' N ' ' HG3' ' A' ' 78' ' ' MET . 66.4 mt -63.84 -53.86 39.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -39.74 -32.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 19.1 t-80 -90.42 -55.17 3.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.556 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.79 -58.16 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 84.1 t -41.74 -71.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -44.68 -38.46 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.0 tptt -55.15 -39.83 69.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.274 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.415 ' HG2' HG23 ' A' ' 60' ' ' VAL . 0.5 OUTLIER -70.97 -16.48 62.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.457 HD22 HD11 ' A' ' 43' ' ' LEU . 47.0 mt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.493 HD23 ' HA ' ' A' ' 10' ' ' LEU . 5.9 mt -52.44 -82.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.69 -30.41 2.24 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -36.34 77.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 110.33 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 mtpp -61.72 -60.86 3.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.787 HD11 ' CD2' ' A' ' 43' ' ' LEU . 42.0 mt -61.04 -45.05 99.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.1 m -39.84 -46.89 2.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.369 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.59 -41.37 84.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.004 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.57 -59.93 3.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 38.8 mt -56.35 -33.8 66.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 1.163 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.401 ' C ' ' N ' ' A' ' 21' ' ' LEU . 1.9 ttt180 -67.51 -48.51 66.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -45.93 -25.65 0.58 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 110.034 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.774 HD11 ' CE ' ' A' ' 35' ' ' MET . 13.1 mt -74.63 -54.25 7.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.3 t -53.88 -24.73 16.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 20.2 t30 -79.96 -27.19 39.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -82.16 -177.43 6.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -143.25 -45.5 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.438 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.541 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.1 mp -46.47 -49.31 6.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.469 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.4 mm 45.88 93.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.46 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.8 p30 -145.77 -159.3 0.99 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -62.24 -51.58 67.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.3 tp10 -46.82 -59.46 3.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.69 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.0 t -39.58 -70.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.45 -64.21 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.2 t30 -42.18 -58.6 2.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -50.39 -54.53 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.774 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -51.34 -46.96 62.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.996 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 61' ' ' LYS . 15.1 mt -53.65 -30.93 45.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.56 -35.06 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 54.0 mm-40 -85.87 -22.83 27.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 35' ' ' MET . 67.9 t -86.08 -60.11 2.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 39' ' ' VAL . 12.4 p -41.89 -35.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 108.338 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.761 HG22 ' OE1' ' A' ' 45' ' ' GLU . 4.1 m -59.29 -56.76 17.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.47 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.74 -53.01 12.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.787 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -56.19 -46.29 79.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.487 HD21 HD13 ' A' ' 50' ' ' ILE . 12.6 mt -62.61 -34.89 77.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.761 ' OE1' HG22 ' A' ' 41' ' ' THR . 40.2 mt-10 -83.62 4.46 28.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.04 -64.59 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 48' ' ' VAL . 0.8 OUTLIER 170.68 -33.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.801 HG12 HG23 ' A' ' 53' ' ' VAL . 13.7 t -39.41 139.9 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -64.52 151.42 44.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.586 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.7 tp -62.68 -40.11 87.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.586 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.7 mptt -62.73 -43.73 98.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.63 -47.06 87.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.801 HG23 HG12 ' A' ' 48' ' ' VAL . 11.0 t -63.67 -15.73 17.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.333 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 23.1 mttt -83.79 -27.86 28.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.404 ' HA ' ' CD ' ' A' ' 58' ' ' GLU . 10.5 mm100 -94.48 -13.87 25.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.248 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -75.56 -58.45 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 56' ' ' LEU . 7.1 ptt85 -38.02 -56.89 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.409 ' C ' ' N ' ' A' ' 60' ' ' VAL . 6.2 pt-20 -58.88 -57.24 13.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.408 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -46.22 -26.63 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.694 HG22 ' HG3' ' A' ' 86' ' ' GLU . 78.0 t -88.71 -54.41 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.405 ' HG3' HD11 ' A' ' 36' ' ' LEU . 3.9 mtmt -54.54 -22.97 14.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.6 -30.72 57.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.05 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.683 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.61 -12.84 60.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.716 ' N ' HD13 ' A' ' 64' ' ' ILE . 0.9 OUTLIER -97.79 -154.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.612 ' H ' HG22 ' A' ' 64' ' ' ILE . 13.2 t0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.469 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 5.3 mmm180 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -60.01 -71.72 0.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.2 ptm -51.11 -28.03 9.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.405 ' C ' ' N ' ' A' ' 81' ' ' HIS . 37.8 mt -71.88 -62.13 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -44.7 -26.11 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.336 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.405 ' N ' ' C ' ' A' ' 79' ' ' ILE . 2.2 t-80 -89.51 -51.92 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.594 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -48.54 -47.18 39.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 86.4 t -60.74 -65.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -47.6 -49.89 25.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.975 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -22.16 31.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.694 ' HG3' HG22 ' A' ' 60' ' ' VAL . 17.4 mm-40 -94.93 -28.05 15.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.145 . . . . 0.0 110.311 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.414 ' CD1' HG12 ' A' ' 83' ' ' VAL . 90.1 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.261 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 10' ' ' LEU . 9.9 mt -60.04 -66.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.81 -20.51 8.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.79 -33.36 21.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 0.766 . . . . 0.0 110.302 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.5 mtpp -69.13 -21.11 64.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.619 HD13 HD11 ' A' ' 87' ' ' LEU . 34.6 mt -97.62 -41.98 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -43.9 -50.29 8.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.7 m -59.41 -35.47 74.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.468 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -65.38 -48.0 74.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.548 HD13 ' O ' ' A' ' 80' ' ' GLN . 80.4 mt -70.8 -32.45 69.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 22.1 mmt180 -73.56 -27.43 61.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.12 -40.1 76.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.954 HD11 ' HE1' ' A' ' 35' ' ' MET . 11.7 mt -59.54 -59.17 5.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.7 t -39.88 -30.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.965 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.423 ' N ' ' C ' ' A' ' 21' ' ' LEU . 14.2 t30 -81.51 -49.6 10.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -52.57 151.43 4.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 95.0 m -117.37 -35.77 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.553 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -63.73 -56.92 14.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.447 ' CD1' ' HG2' ' A' ' 76' ' ' ARG . 5.5 mm 54.56 103.0 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 41.7 p30 -150.76 -175.02 4.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -55.6 -41.96 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.65 -50.64 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.588 ' CG1' HD22 ' A' ' 21' ' ' LEU . 45.3 t -48.62 -71.04 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.638 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.3 OUTLIER -44.14 -48.63 9.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -55.23 -52.07 64.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.525 1.14 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.2 -59.71 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.954 ' HE1' HD11 ' A' ' 21' ' ' LEU . 8.1 tmm? -50.08 -42.81 50.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.944 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.64 HD13 ' HB2' ' A' ' 57' ' ' ARG . 8.0 mt -48.24 -55.11 11.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.52 -43.91 25.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 40.6 mm-40 -62.92 -29.36 70.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 110.31 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 36' ' ' LEU . 65.2 t -84.37 -57.72 4.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' VAL . 55.2 m -41.81 -37.8 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 108.303 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.447 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 1.1 m -52.89 -58.19 7.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -41.1 -47.67 3.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.493 ' HG ' HD13 ' A' ' 56' ' ' LEU . 1.2 mm? -62.04 -47.31 85.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.569 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -62.79 -29.64 70.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.447 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 70.6 mt-10 -83.12 4.39 26.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 110.306 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.432 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.51 -77.5 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 2.7 m-20 163.65 43.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.767 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.1 m -103.41 -178.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.42 ' O ' ' C ' ' A' ' 50' ' ' ILE . 6.0 t-20 -98.37 123.25 42.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.531 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.1 -56.22 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.531 ' N ' HG23 ' A' ' 50' ' ' ILE . 3.9 mptt -46.4 -49.25 18.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.634 HD22 ' NE2' ' A' ' 55' ' ' GLN . 1.8 mm? -59.75 -45.28 92.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.767 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.2 t -55.02 -21.23 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.417 ' HG3' ' NE ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -83.47 -21.26 32.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.634 ' NE2' HD22 ' A' ' 52' ' ' LEU . 29.3 mt-30 -87.96 -14.12 39.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.614 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -74.53 -66.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.64 ' HB2' HD13 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -38.97 -58.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.253 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.429 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -50.15 -51.56 42.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -56.37 -31.87 64.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.47 HG11 HG22 ' A' ' 83' ' ' VAL . 55.2 t -77.74 -57.14 6.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.604 ' HG3' HD11 ' A' ' 36' ' ' LEU . 16.7 mtpt -51.93 -28.4 16.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.85 -27.27 62.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -75.29 -17.34 60.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 109.262 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.63 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -106.25 -157.29 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.142 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.63 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.1 t70 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.447 ' HG2' ' CD1' ' A' ' 27' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 80' ' ' GLN . 23.1 mmtt -63.45 -70.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 13.4 ptm -49.59 -26.42 3.56 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.419 ' N ' ' HG3' ' A' ' 78' ' ' MET . 21.2 mt -72.74 -32.27 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.548 ' O ' HD13 ' A' ' 18' ' ' LEU . 1.4 mt-30 -69.39 -36.53 76.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -84.98 -43.68 13.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.649 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.44 -63.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.265 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.47 HG22 HG11 ' A' ' 60' ' ' VAL . 88.6 t -45.5 -64.0 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.247 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -45.27 -43.57 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.78 -51.3 29.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -60.88 -43.14 98.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.619 HD11 HD13 ' A' ' 14' ' ' ILE . 7.4 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.505 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.6 mt -60.74 -69.15 0.24 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -51.69 -23.74 10.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.482 1.114 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 16.1 mtt180 -74.09 -24.0 59.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 0.791 . . . . 0.0 110.282 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -73.8 -41.18 62.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' ALA . 38.1 mt -82.51 -43.99 19.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 4.6 m -46.03 -26.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.81 -37.78 23.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.961 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.24 -59.82 4.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.513 HD13 ' CA ' ' A' ' 80' ' ' GLN . 72.9 mt -52.03 -33.69 39.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.64 -49.18 78.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -46.44 -27.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.816 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.9 mt -76.82 -57.29 3.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 2.1 t -48.36 -27.84 2.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 41.7 m-20 -90.96 -29.2 17.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -62.76 136.27 57.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -101.49 -27.47 13.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.425 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 41.8 mm -77.32 -69.22 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.437 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.7 mm 62.8 104.19 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.57 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.2 p30 -159.42 -166.36 1.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -52.57 -43.72 65.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.56 -65.76 0.56 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.622 ' CG1' HD22 ' A' ' 21' ' ' LEU . 59.3 t -39.35 -57.1 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.41 -48.39 71.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -57.32 -60.02 4.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -60.78 2.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.816 ' CE ' HD11 ' A' ' 21' ' ' LEU . 3.6 tmm? -46.97 -51.97 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.474 HD11 ' HG3' ' A' ' 61' ' ' LYS . 7.1 mt -40.35 -56.16 2.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.5 ttpp -46.07 -56.9 4.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -50.09 -31.62 13.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 83' ' ' VAL . 55.5 t -81.42 -62.99 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 59.6 m -41.87 -44.79 3.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.295 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.1 m -50.23 -51.75 41.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.28 -46.72 12.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.475 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.3 mm? -62.7 -50.23 71.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.336 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.85 -34.35 71.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 76.3 mt-10 -76.25 -0.76 23.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.71 -84.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 26.8 t70 175.6 72.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.811 HG12 HG23 ' A' ' 53' ' ' VAL . 94.5 t -133.72 165.37 32.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.506 ' N ' HG12 ' A' ' 48' ' ' VAL . 2.1 t-20 -84.85 143.93 28.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.3 tp -69.79 -38.12 75.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 8.6 mmtp -62.72 -37.8 87.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -81.66 -46.2 14.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.811 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -51.06 -32.14 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.416 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -77.12 -27.16 53.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -80.11 -13.21 59.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.314 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.652 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -80.59 -63.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.652 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.7 ptp180 -38.66 -50.71 1.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.457 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.9 OUTLIER -58.52 -55.55 33.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.457 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -54.71 -31.33 57.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.489 HG11 HG22 ' A' ' 83' ' ' VAL . 51.2 t -73.65 -45.84 49.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.474 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -59.27 -29.3 67.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.76 -11.6 60.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 1.016 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -104.92 29.39 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 1.016 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -136.86 -165.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.699 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.437 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 2.0 mtm-85 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.43 -71.86 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 8.4 ptm -54.69 -18.01 4.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.495 HG12 HG23 ' A' ' 64' ' ' ILE . 47.4 mt -84.98 -29.72 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.362 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.513 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.04 -27.23 63.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.418 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 0.2 OUTLIER -92.58 -36.98 12.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.559 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 82' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.0 -56.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 39' ' ' VAL . 97.3 t -61.02 -62.14 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.59 -49.38 4.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.43 -60.48 1.71 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.86 -47.16 31.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.983 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 10' ' ' LEU . 11.1 mt -58.13 -67.07 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.03 -21.13 16.51 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.123 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -78.25 -26.16 47.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 0.741 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.4 mtpp -69.56 -38.57 77.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.3 mt -82.56 -47.66 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.2 m -43.76 -31.22 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 20' ' ' SER . 0.2 OUTLIER -81.26 -40.13 24.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.042 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.43 -53.64 55.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.464 HD13 ' CA ' ' A' ' 80' ' ' GLN . 41.4 mt -59.94 -47.78 84.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.359 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -61.82 -26.63 68.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' SER . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -56.65 -17.97 10.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.995 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.937 HD11 ' SD ' ' A' ' 35' ' ' MET . 3.2 mt -93.24 -57.89 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 20.7 t -40.02 -32.71 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.959 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -85.24 -44.99 12.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -53.96 153.26 4.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.0 m -112.18 -34.81 5.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 48.9 mm -60.68 -74.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.452 ' CD1' ' HB3' ' A' ' 21' ' ' LEU . 3.2 mm 65.33 95.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.613 ' OD1' HG23 ' A' ' 31' ' ' VAL . 8.7 p30 -145.25 -175.86 4.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -60.19 -18.24 46.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -78.19 -45.91 21.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.56 1.162 . . . . 0.0 110.268 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.86 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.6 t -54.43 -55.83 13.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -54.58 -40.77 69.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 95.8 m-20 -63.11 -46.67 86.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -66.62 -60.35 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.937 ' SD ' HD11 ' A' ' 21' ' ' LEU . 29.8 ttp -48.09 -42.79 29.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.466 ' HA ' HD23 ' A' ' 36' ' ' LEU . 7.9 mt -49.04 -54.98 13.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -45.57 -54.81 7.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -55.3 -27.25 45.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.67 HG23 ' O ' ' A' ' 35' ' ' MET . 52.8 t -83.75 -63.34 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 36' ' ' LEU . 78.5 m -42.15 -29.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 108.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.436 ' N ' ' C ' ' A' ' 39' ' ' VAL . 11.8 m -66.32 -53.69 33.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 110.463 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.69 -52.08 14.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.485 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.3 mm? -57.18 -48.36 78.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.823 HD21 HD13 ' A' ' 50' ' ' ILE . 16.3 mt -59.49 -38.05 79.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -79.91 3.56 19.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.86 -57.49 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.496 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 3.1 m-20 156.7 -25.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.825 HG12 HG23 ' A' ' 53' ' ' VAL . 48.7 t -40.37 158.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -78.77 140.97 38.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.823 HD13 HD21 ' A' ' 44' ' ' LEU . 1.9 tp -69.09 -38.68 78.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.503 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.4 mptt -61.24 -38.19 85.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -78.46 -42.88 28.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.825 HG23 HG12 ' A' ' 48' ' ' VAL . 2.2 t -55.43 -22.36 11.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 36.1 mttt -80.26 -17.42 52.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -94.38 -16.41 23.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.679 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.7 OUTLIER -77.24 -50.82 12.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 17.5 ptt180 -45.5 -54.34 7.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.405 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.4 pt-20 -60.81 -57.16 13.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.405 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -48.2 -30.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.33 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 56' ' ' LEU . 58.5 t -76.39 -65.67 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.466 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -45.27 -41.1 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 9.3 t -60.08 -39.4 85.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.993 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.492 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -63.34 -13.62 41.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.552 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -100.08 -149.15 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.552 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.6 t0 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.11 -71.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 14.7 ptm -48.11 -26.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.418 ' N ' ' HG3' ' A' ' 78' ' ' MET . 10.7 mt -77.72 -40.32 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.464 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -64.46 -21.37 66.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -92.16 -47.07 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.567 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.16 -47.34 9.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.8 t -62.82 -48.6 87.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -54.76 -34.74 62.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.3 -44.96 96.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -68.17 -8.91 42.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.453 ' CD2' HD11 ' A' ' 43' ' ' LEU . 72.5 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.421 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.11 -77.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.78 -25.76 1.66 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.1 -41.41 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 0.0 110.318 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.4 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.0 mtpt -58.27 -50.13 74.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.614 HD11 ' CD2' ' A' ' 43' ' ' LEU . 13.1 mt -68.35 -45.79 81.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -40.3 -58.42 1.52 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 110.419 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -39.58 61.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.962 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.644 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -61.3 -52.59 64.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.482 HD21 HG11 ' A' ' 83' ' ' VAL . 55.9 mt -65.69 -33.89 76.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.0 mmt180 -70.63 -33.96 71.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.14 -28.65 58.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.758 HD11 ' CE ' ' A' ' 35' ' ' MET . 11.1 mt -76.06 -50.84 13.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.86 -18.1 29.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 52.6 m-20 -98.01 -16.72 19.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -88.84 137.27 32.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -86.61 -32.04 20.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.447 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.474 ' O ' HG21 ' A' ' 31' ' ' VAL . 22.2 mm -105.48 126.3 60.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.56 HD11 ' HD3' ' A' ' 76' ' ' ARG . 3.5 mm -112.91 85.27 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.419 ' OD1' HG23 ' A' ' 31' ' ' VAL . 54.2 p30 -112.83 178.91 4.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 30' ' ' GLU . 0.9 OUTLIER -48.83 -56.93 7.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' VAL . 0.8 OUTLIER -38.54 -59.26 0.94 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.712 ' CG1' HD22 ' A' ' 21' ' ' LEU . 71.7 t -39.62 -71.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.63 -64.15 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.3 t30 -41.34 -56.63 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -57.63 10.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.758 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -48.62 -49.91 35.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 110.978 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.403 HD11 ' HG3' ' A' ' 61' ' ' LYS . 17.0 mt -51.94 -23.43 4.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.31 -32.92 61.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 35' ' ' MET . 19.2 mm-40 -85.71 -25.6 26.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.423 HG13 HD13 ' A' ' 14' ' ' ILE . 79.4 t -84.32 -60.08 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.477 ' O ' HD12 ' A' ' 44' ' ' LEU . 13.6 p -44.74 -27.91 0.56 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.433 ' O ' ' N ' ' A' ' 45' ' ' GLU . 3.3 m -65.65 -58.04 6.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.16 -50.37 6.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.614 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.2 mm? -59.87 -51.88 67.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.477 HD12 ' O ' ' A' ' 40' ' ' CYS . 7.4 mt -56.81 -32.59 65.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 41' ' ' THR . 1.9 mt-10 -83.63 4.35 28.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.37 -51.93 3.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 2.5 m-20 156.74 -26.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.725 HG12 HG23 ' A' ' 53' ' ' VAL . 18.7 t -40.54 150.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.431 ' HB3' HD23 ' A' ' 52' ' ' LEU . 3.6 t-20 -76.4 138.92 40.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.595 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.5 tp -51.17 -41.39 23.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.595 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -62.84 -44.94 94.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.431 HD23 ' HB3' ' A' ' 49' ' ' ASN . 0.8 OUTLIER -58.24 -43.37 87.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.725 HG23 HG12 ' A' ' 48' ' ' VAL . 11.3 t -67.59 -19.63 25.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -76.15 -25.23 55.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.4 mm100 -94.17 -15.3 24.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.415 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -75.15 -65.4 0.89 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 109.264 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -37.93 -59.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 58' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.3 -53.76 20.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -56.27 -39.27 72.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 34.6 t -65.3 -61.25 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.403 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.4 mtmt -44.56 -41.7 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 8.8 t -61.08 -47.67 85.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.61 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -52.1 -24.89 7.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.763 ' N ' HD13 ' A' ' 64' ' ' ILE . 1.0 OUTLIER -90.91 -144.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.534 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.56 ' HD3' HD11 ' A' ' 27' ' ' ILE . 3.7 mtm-85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 14.7 mmmt -63.26 -71.55 0.16 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.472 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 13.6 ptm -49.09 -24.44 1.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 29.0 mt -74.9 -59.26 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -46.18 -26.14 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.259 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.435 ' O ' ' N ' ' A' ' 85' ' ' LYS . 1.0 OUTLIER -92.98 -50.9 5.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.618 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -47.89 -45.11 30.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.482 HG11 HD21 ' A' ' 18' ' ' LEU . 57.7 t -63.85 -66.58 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 84' ' ' PHE . . . . . 0.919 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.2 m-85 -51.72 -20.32 2.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' LYS . . . . . 0.449 ' C ' ' N ' ' A' ' 87' ' ' LEU . 0.1 OUTLIER -75.37 -70.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 59.4 mm-40 -38.77 -29.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.342 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.919 HD12 ' HA ' ' A' ' 84' ' ' PHE . 98.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.487 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.2 mt -52.7 -76.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.78 -25.79 3.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.94 -37.79 86.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 0.772 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -62.12 -49.44 75.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.833 HD13 HD11 ' A' ' 87' ' ' LEU . 36.7 mt -70.98 -45.13 74.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.5 m -40.85 -42.21 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.56 -43.68 84.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -51.55 -60.67 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.774 HD21 HG11 ' A' ' 83' ' ' VAL . 71.3 mt -52.78 -37.71 60.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.43 -46.59 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 13.9 t -45.95 -34.72 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.968 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.798 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.7 mt -71.7 -59.97 2.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.2 t -46.92 -27.8 1.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.033 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 37.5 m-80 -110.62 41.11 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.35 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -115.66 145.92 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.5 m -93.2 -43.78 8.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 24.1 mm -105.79 123.07 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.77 92.95 2.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.123 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.545 ' OD1' HG23 ' A' ' 31' ' ' VAL . 27.9 p30 -131.75 169.94 15.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 30' ' ' GLU . 11.1 tt0 -45.05 -53.05 8.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -37.8 -57.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.41 1.069 . . . . 0.0 110.275 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.545 HG23 ' OD1' ' A' ' 28' ' ' ASN . 69.9 t -40.1 -71.04 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.436 HD23 ' HE3' ' A' ' 35' ' ' MET . 0.6 OUTLIER -44.72 -63.94 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -41.14 -52.99 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.331 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -58.8 -58.4 8.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.798 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -42.78 -49.25 5.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.992 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.832 HD11 ' HG3' ' A' ' 61' ' ' LYS . 21.8 mt -49.68 -37.63 29.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -61.13 -30.61 70.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 15.7 mm-40 -87.35 -27.18 22.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.247 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 61.2 t -81.6 -61.16 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.464 ' HB2' HG13 ' A' ' 53' ' ' VAL . 14.5 p -41.79 -40.14 1.96 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.441 HG22 ' CD ' ' A' ' 45' ' ' GLU . 15.9 m -53.8 -55.17 28.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.448 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.463 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.63 -51.06 9.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.488 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.67 -44.44 90.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.09 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.411 HD11 HG11 ' A' ' 53' ' ' VAL . 8.2 mt -64.46 -31.79 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.441 ' CD ' HG22 ' A' ' 41' ' ' THR . 68.6 mt-10 -79.72 4.19 17.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.97 -83.6 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 1.8 m-20 167.17 42.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.776 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.9 m -96.69 -174.26 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.429 ' O ' ' N ' ' A' ' 52' ' ' LEU . 6.9 t-20 -101.28 124.02 46.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.517 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.18 -55.13 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.372 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.517 ' N ' HG23 ' A' ' 50' ' ' ILE . 10.2 mmtm -46.89 -48.94 21.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 49' ' ' ASN . 1.0 OUTLIER -61.61 -38.66 88.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.339 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.776 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.9 t -65.33 -25.27 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -86.03 -29.15 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -83.62 -14.07 52.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.176 . . . . 0.0 110.327 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.592 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -84.53 -58.86 2.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.592 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.2 ptp180 -39.19 -50.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 8.6 pt-20 -64.66 -56.42 13.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.3 -42.88 15.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.425 ' O ' ' HB3' ' A' ' 63' ' ' ALA . 3.1 t -59.07 -63.49 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.832 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.2 mtmp? -49.86 -38.8 36.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.78 -29.67 70.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.986 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.572 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.49 -14.91 62.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.625 HG23 ' CE ' ' A' ' 78' ' ' MET . 1.4 mm -108.5 -147.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.527 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.4 t0 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 4.1 mtpt -65.08 -70.73 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.625 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.9 ptm -56.16 -21.75 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 111.017 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.407 ' N ' ' HG3' ' A' ' 78' ' ' MET . 40.9 mt -74.38 -47.63 39.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -49.63 -25.96 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -92.93 -54.05 3.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.604 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -43.78 -59.14 2.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.774 HG11 HD21 ' A' ' 18' ' ' LEU . 76.2 t -42.08 -70.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -43.04 -44.75 4.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.73 -68.35 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 72.6 mm-40 -42.71 -48.16 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 110.315 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.833 HD11 HD13 ' A' ' 14' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.1 mt -54.98 -73.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.98 -29.09 1.99 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -54.46 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.234 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.487 ' HE3' HD23 ' A' ' 10' ' ' LEU . 5.0 mttm -46.99 -39.62 12.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.501 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 23.5 mt -77.29 -43.53 30.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 84.3 m -42.51 -56.0 3.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 0.0 110.398 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.43 -35.38 72.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.562 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -62.93 -53.85 47.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.9 mt -66.2 -36.55 83.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -70.04 -27.22 64.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.107 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.35 -36.25 77.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.844 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.5 mt -67.78 -52.15 40.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.251 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.3 -27.33 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.5 m-20 -104.83 24.27 12.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -112.09 152.03 28.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.269 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -113.52 -30.36 6.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 27' ' ' ILE . 4.0 mp -69.27 -69.72 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 26' ' ' ILE . 3.0 mm 56.19 106.13 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.403 ' OD1' ' C ' ' A' ' 28' ' ' ASN . 56.0 p30 -165.52 -169.05 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -59.62 -39.69 85.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -58.16 -50.62 72.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 110.28 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.658 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.5 t -49.8 -71.1 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.334 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.762 HD11 HG13 ' A' ' 64' ' ' ILE . 1.3 tt -40.55 -46.59 2.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -61.13 -49.4 77.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -64.69 -68.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.844 ' CE ' HD11 ' A' ' 21' ' ' LEU . 5.2 tmm? -39.62 -36.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.501 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -55.84 -51.03 68.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.0 OUTLIER -49.74 -32.31 13.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 33.5 mm-40 -77.99 -27.86 49.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 110.29 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.437 ' N ' ' O ' ' A' ' 36' ' ' LEU . 95.8 t -83.63 -59.36 2.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.47 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.7 p -42.35 -39.47 2.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.947 HG22 ' OE1' ' A' ' 45' ' ' GLU . 3.0 m -51.06 -55.9 15.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.433 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.428 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.38 -47.51 13.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.595 ' O ' HG22 ' A' ' 48' ' ' VAL . 1.2 mm? -61.38 -35.44 77.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.48 HD12 ' HA ' ' A' ' 41' ' ' THR . 11.1 mt -75.04 -32.46 61.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.947 ' OE1' HG22 ' A' ' 41' ' ' THR . 31.4 mt-10 -81.73 5.15 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -93.96 -82.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 171.63 40.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.7 ' CG2' HG23 ' A' ' 53' ' ' VAL . 5.2 m -108.39 175.79 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -86.68 147.34 25.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.641 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.7 tp -60.86 -40.37 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.641 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -64.61 -45.58 86.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.242 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 82.5 mt -55.86 -51.13 68.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.7 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.9 t -55.59 -18.73 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.414 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 3.4 tttt -85.3 -18.64 33.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' LEU . 19.9 mt-30 -92.02 -14.2 29.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.768 HD12 ' HG3' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -81.58 -45.03 16.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.414 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 15.3 ptp180 -55.51 -52.75 62.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.463 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -54.6 -54.11 45.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.463 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -57.4 -23.81 51.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.501 HG11 HD21 ' A' ' 36' ' ' LEU . 3.9 t -84.26 -66.9 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.462 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 13.7 mtmt -48.26 -46.46 35.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 7.9 t -56.18 -28.28 57.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.014 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.635 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.18 -16.17 59.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.762 HG13 HD11 ' A' ' 32' ' ' LEU . 1.1 mm -105.86 -157.37 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.614 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.2 mtt180 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.432 ' HG2' ' N ' ' A' ' 78' ' ' MET . 2.7 ttmm -74.08 -67.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.613 ' HE1' HG23 ' A' ' 64' ' ' ILE . 8.4 ptm -54.14 -18.45 3.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.409 ' O ' HG23 ' A' ' 83' ' ' VAL . 73.3 mt -85.77 -50.14 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -53.91 -22.62 10.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.327 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -93.03 -61.67 1.53 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.606 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.38 -51.05 3.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.409 HG23 ' O ' ' A' ' 79' ' ' ILE . 69.1 t -51.73 -70.0 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -51.4 -27.75 10.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.06 -23.14 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.768 ' HG3' HD12 ' A' ' 56' ' ' LEU . 12.7 tp10 -90.03 -15.79 31.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.488 HD11 ' CD1' ' A' ' 14' ' ' ILE . 3.9 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.405 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.81 HD11 ' HB2' ' A' ' 46' ' ' ALA . 3.3 mm? -42.59 -80.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -44.98 -29.61 2.18 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.66 -39.54 76.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.574 0.808 . . . . 0.0 110.324 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 mttp -64.05 -51.89 61.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 HD11 ' A' ' 87' ' ' LEU . 52.6 mt -68.27 -42.82 84.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.497 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.0 OUTLIER -38.82 -54.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.423 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 16' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -62.65 -44.55 95.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.982 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -47.83 -71.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.652 HD21 HG11 ' A' ' 83' ' ' VAL . 53.9 mt -49.58 -25.93 3.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.447 ' CB ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -65.84 -44.11 86.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.85 -41.72 7.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.005 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.678 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.9 mt -62.66 -56.99 12.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.3 t -50.68 -24.02 3.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.093 . . . . 0.0 109.998 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 64.6 m-20 -121.52 44.29 2.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.46 158.97 18.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -118.2 -38.21 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.352 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.448 HG22 ' ND2' ' A' ' 28' ' ' ASN . 38.4 mm -75.78 -69.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.4 mm 63.24 96.94 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.448 ' ND2' HG22 ' A' ' 26' ' ' ILE . 1.9 p30 -165.41 174.77 9.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -38.24 -34.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.582 1.176 . . . . 0.0 110.314 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 1.0 OUTLIER -61.39 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.663 ' CG1' HD22 ' A' ' 21' ' ' LEU . 87.3 t -40.01 -52.98 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.511 HD23 ' HE3' ' A' ' 35' ' ' MET . 0.5 OUTLIER -57.66 -44.34 85.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 93.5 m-20 -62.35 -57.77 10.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.6 -62.28 1.84 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.678 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.5 tmm? -45.13 -48.97 12.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.495 HD11 ' HG3' ' A' ' 61' ' ' LYS . 6.8 mt -42.92 -55.02 3.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -55.01 12.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -51.09 -37.3 44.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 48.8 t -76.48 -65.15 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 55.8 m -41.55 -36.02 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 108.358 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.581 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.4 m -56.18 -54.72 41.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.454 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.91 -48.07 16.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.652 ' HB3' HG11 ' A' ' 48' ' ' VAL . 1.1 mm? -60.67 -52.42 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.273 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 17.0 mt -56.55 -38.0 71.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.581 ' OE1' HG22 ' A' ' 41' ' ' THR . 62.0 mt-10 -77.36 1.08 20.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.81 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -98.78 -72.24 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 9.3 m-20 165.49 71.45 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.795 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -143.9 163.6 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.453 ' N ' HG22 ' A' ' 48' ' ' VAL . 47.9 t30 -79.89 156.54 27.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.425 HG22 ' H ' ' A' ' 50' ' ' ILE . 2.0 tp -84.06 -40.02 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.423 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 7.9 mmtp -59.95 -37.07 78.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.813 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -80.6 -46.18 16.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.795 HG23 HG22 ' A' ' 48' ' ' VAL . 2.2 t -54.34 -22.01 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.6 -24.67 38.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.408 ' O ' ' HG3' ' A' ' 58' ' ' GLU . 0.9 OUTLIER -87.3 -12.55 46.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.628 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -78.85 -55.74 4.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.628 ' N ' HD23 ' A' ' 56' ' ' LEU . 14.6 ptp180 -46.05 -53.66 9.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.408 ' HG3' ' O ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -54.5 -47.27 73.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.339 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 -63.85 -20.98 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.614 HG23 ' O ' ' A' ' 56' ' ' LEU . 69.6 t -86.95 -42.57 15.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.495 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -64.22 -21.58 66.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -31.53 62.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.49 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.31 -13.99 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.584 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -102.86 -152.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.087 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.584 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.404 ' HG3' ' N ' ' A' ' 77' ' ' LYS . 27.4 ptt180 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.404 ' N ' ' HG3' ' A' ' 76' ' ' ARG . 23.3 mmtt -60.12 -71.48 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 10.5 ptm -50.79 -26.05 5.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.621 ' O ' HG23 ' A' ' 83' ' ' VAL . 13.5 mt -68.68 -35.91 72.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -64.49 -26.28 68.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.172 . . . . 0.0 110.302 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -92.64 -54.53 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.87 -53.13 3.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.652 HG11 HD21 ' A' ' 18' ' ' LEU . 76.3 t -49.06 -69.91 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -49.36 -42.06 40.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.983 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.66 -38.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.558 ' HG3' HG22 ' A' ' 60' ' ' VAL . 45.2 mm-40 -84.31 -47.65 10.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.565 HD11 HD13 ' A' ' 14' ' ' ILE . 56.4 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.7 mt -59.09 -68.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.424 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -52.8 -19.58 6.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.57 -37.55 62.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 110.335 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.4 -34.89 78.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.471 HG13 ' CB ' ' A' ' 42' ' ' ALA . 6.0 mt -84.63 -46.69 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.5 m -44.78 -35.65 2.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.399 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.44 -40.11 62.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.004 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.452 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -56.62 -64.32 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.645 HD13 ' HA ' ' A' ' 80' ' ' GLN . 64.3 mt -54.11 -20.64 6.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.13 -47.81 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.336 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 9.2 t -47.13 -37.68 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 110.0 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.9 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.7 mt -66.13 -55.82 14.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -24.36 1.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.002 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.2 m-80 -118.91 40.8 3.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 20' ' ' SER . . . -127.12 132.98 50.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -101.45 -14.61 17.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CG2' ' ND2' ' A' ' 28' ' ' ASN . 44.8 mm -76.51 -73.88 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.486 ' H ' HG21 ' A' ' 31' ' ' VAL . 2.9 mm 59.11 97.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.67 ' OD1' HG23 ' A' ' 31' ' ' VAL . 12.5 p30 -162.04 -179.07 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' GLU . . . . . 0.42 ' O ' ' ND2' ' A' ' 33' ' ' ASN . 16.5 tt0 -50.34 -29.59 10.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.127 . . . . 0.0 110.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.12 -63.11 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.67 HG23 ' OD1' ' A' ' 28' ' ' ASN . 60.4 t -40.36 -55.26 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -55.39 -49.33 72.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ASN . . . . . 0.42 ' ND2' ' O ' ' A' ' 29' ' ' GLU . 94.2 m-20 -55.56 -58.54 7.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.248 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.94 -62.48 1.67 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.9 ' CE ' HD11 ' A' ' 21' ' ' LEU . 1.0 OUTLIER -44.45 -46.22 9.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.691 HD11 ' HG3' ' A' ' 61' ' ' LYS . 9.0 mt -48.87 -55.49 11.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.09 -48.24 8.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.5 mm-40 -63.91 -34.31 77.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 35' ' ' MET . 45.7 t -74.37 -68.08 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.242 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 36' ' ' LEU . 13.7 p -42.31 -36.12 1.17 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 108.27 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 45' ' ' GLU . 2.2 m -56.67 -49.25 75.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.71 -47.38 30.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.342 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.569 ' O ' HG13 ' A' ' 48' ' ' VAL . 1.3 mm? -65.04 -53.77 40.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.77 -27.32 40.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' THR . 2.6 mt-10 -77.74 -0.39 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.401 ' HB3' HG13 ' A' ' 48' ' ' VAL . . . -105.39 10.6 33.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 61.59 42.01 11.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.601 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.7 m -85.38 -163.25 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.488 ' N ' HG23 ' A' ' 48' ' ' VAL . 5.4 t-20 -109.12 118.85 37.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.543 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -46.51 -56.18 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.543 ' N ' HG23 ' A' ' 50' ' ' ILE . 2.6 mmtp -40.5 -51.65 2.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -63.84 -49.72 71.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.601 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.4 t -51.0 -27.4 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.25 -38.99 60.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.401 ' O ' ' OE2' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.99 -13.67 60.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 110.312 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.557 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.43 -66.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.557 ' N ' HD23 ' A' ' 56' ' ' LEU . 2.9 ptt85 -40.59 -55.54 2.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.277 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -52.88 -52.39 57.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 3.2 m-20 -56.38 -33.22 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.543 HG11 HG22 ' A' ' 83' ' ' VAL . 20.5 t -73.28 -64.36 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.691 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -48.43 -41.67 30.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -53.3 -40.7 64.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.99 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -64.24 -13.25 48.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.62 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.0 -155.07 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.62 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.421 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 6.6 ptt180 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.421 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.1 OUTLIER -72.26 -69.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 9.9 ptm -51.79 -25.97 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.593 HD11 HG21 ' A' ' 64' ' ' ILE . 24.6 mt -73.18 -23.3 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.645 ' HA ' HD13 ' A' ' 18' ' ' LEU . 3.4 pt20 -71.68 -26.68 62.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -42.15 9.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.562 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.28 -63.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.543 HG22 HG11 ' A' ' 60' ' ' VAL . 48.1 t -51.69 -58.62 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -46.23 -47.35 17.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.54 -65.7 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -39.36 -49.49 2.0 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.258 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.499 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.9 mt -52.65 -74.39 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -45.12 -25.16 0.99 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.5 1.125 . . . . 0.0 111.055 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.84 -51.22 60.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 0.78 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.34 -55.72 19.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.5 HD11 ' CD2' ' A' ' 43' ' ' LEU . 15.9 mt -63.48 -49.83 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.49 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -38.5 -54.98 1.46 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.401 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.57 -40.45 91.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.968 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -54.34 -63.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.564 HD13 ' HG2' ' A' ' 80' ' ' GLN . 46.1 mt -51.11 -51.72 50.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.7 mmt180 -56.46 -28.1 58.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.94 -25.18 64.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.048 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.751 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.7 mt -84.86 -61.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.7 t -44.52 -30.25 0.85 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.966 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 53.2 m-20 -80.89 -41.99 22.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -57.01 173.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -128.72 -43.65 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.382 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -58.55 -64.98 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 5.7 mm 60.89 92.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.518 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.7 p30 -143.33 -165.1 2.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.8 tt0 -55.05 -60.07 3.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -39.62 -59.54 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.628 ' CG1' HD22 ' A' ' 21' ' ' LEU . 67.2 t -39.37 -70.83 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.341 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.45 HD11 HG13 ' A' ' 64' ' ' ILE . 0.2 OUTLIER -44.65 -64.38 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -41.45 -53.92 3.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.15 -56.22 24.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.751 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -47.45 -48.62 26.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 61' ' ' LYS . 18.2 mt -52.23 -30.32 26.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -28.03 63.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 35' ' ' MET . 8.6 mm-40 -90.99 -21.51 21.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.468 HG23 ' O ' ' A' ' 35' ' ' MET . 61.4 t -90.26 -58.99 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.2 p -42.1 -38.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 108.317 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.897 HG22 ' OE1' ' A' ' 45' ' ' GLU . 2.2 m -58.61 -55.49 34.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.403 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.81 -49.8 5.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.5 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -60.6 -40.05 90.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.645 HD12 ' HA ' ' A' ' 41' ' ' THR . 4.3 mt -70.11 -27.26 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.897 ' OE1' HG22 ' A' ' 41' ' ' THR . 18.8 mt-10 -84.04 4.83 28.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -99.26 -86.5 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.2 t0 175.49 39.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.733 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.0 m -96.01 -174.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.453 ' HB3' HD23 ' A' ' 52' ' ' LEU . 4.1 t-20 -100.65 137.41 39.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.527 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.5 tp -50.22 -43.09 21.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.527 ' CD ' HG23 ' A' ' 50' ' ' ILE . 2.0 mptt -63.37 -45.31 91.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.453 HD23 ' HB3' ' A' ' 49' ' ' ASN . 1.2 mm? -56.7 -43.25 80.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.108 . . . . 0.0 109.231 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.733 HG23 ' CG2' ' A' ' 48' ' ' VAL . 15.3 t -68.36 -21.29 26.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -78.89 -41.31 30.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.453 ' HA ' ' CG ' ' A' ' 58' ' ' GLU . 6.5 mm100 -78.76 -14.86 59.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.39 -66.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.401 ' CG ' ' H ' ' A' ' 58' ' ' GLU . 1.4 ptt180 -39.89 -59.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.304 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.453 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -49.93 -52.05 36.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -55.37 -39.72 70.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.896 HG23 ' OE1' ' A' ' 86' ' ' GLU . 24.5 t -68.86 -43.95 82.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.489 ' HG2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -64.68 -27.05 68.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.336 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.52 -17.89 46.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.999 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -74.85 -16.61 60.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 0.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.547 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.6 mm -99.44 -147.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.547 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.9 t0 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.428 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 5.6 ptt180 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.428 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.0 OUTLIER -70.83 -65.65 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 5.5 ptm -58.73 -20.96 53.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.517 HG12 HD12 ' A' ' 64' ' ' ILE . 22.0 mt -75.89 -43.4 39.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.564 ' HG2' HD13 ' A' ' 18' ' ' LEU . 0.4 OUTLIER -50.84 -24.73 3.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -92.94 -48.07 6.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.604 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.36 -36.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.6 t -68.88 -70.17 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.67 -36.68 7.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.25 -29.59 33.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.896 ' OE1' HG23 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -90.26 -26.54 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.993 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LYS . 26.1 t0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.777 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.63 -71.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.72 -34.12 6.78 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.36 -32.01 66.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.786 . . . . 0.0 110.301 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' LEU . 10.2 mttt -69.59 -44.56 70.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 18.1 mt -75.4 -44.25 42.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.8 m -42.03 -33.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 27.2 t -73.35 -49.07 29.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.043 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -48.5 -70.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 72.0 mt -43.18 -39.93 3.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.74 -47.2 70.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 110.325 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.6 t -46.88 -34.71 5.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.927 HD11 ' CE ' ' A' ' 35' ' ' MET . 9.0 mt -72.5 -55.58 6.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 5.7 t -49.53 -23.31 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 69.8 m-20 -118.34 43.77 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -116.86 151.96 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.1 m -101.52 -39.4 7.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 110.421 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.74 ' O ' HG21 ' A' ' 31' ' ' VAL . 15.0 mm -109.58 117.48 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.3 mm -102.79 91.57 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.4 ' C ' ' OD1' ' A' ' 28' ' ' ASN . 39.9 p30 -129.79 -175.48 3.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 109.258 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -59.2 -49.21 78.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -58.46 2.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.74 HG21 ' O ' ' A' ' 26' ' ' ILE . 89.1 t -46.68 -55.78 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.451 HD23 ' HE3' ' A' ' 35' ' ' MET . 0.3 OUTLIER -54.76 -45.41 74.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 90.5 m-20 -60.11 -61.65 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.17 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -51.26 -59.33 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.927 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.8 tmm? -50.98 -43.47 60.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.97 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.2 mt -50.15 -55.42 15.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -61.67 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 78.6 mm-40 -48.26 -35.28 11.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 35' ' ' MET . 51.1 t -75.92 -64.16 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.41 ' HB3' HG11 ' A' ' 53' ' ' VAL . 97.5 m -41.58 -43.66 2.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 108.269 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.633 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.0 m -53.62 -51.6 62.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.95 -49.87 15.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.828 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -60.36 -53.0 62.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.54 HD21 ' HA ' ' A' ' 50' ' ' ILE . 7.4 mt -55.94 -32.32 63.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.633 ' CD ' HG22 ' A' ' 41' ' ' THR . 58.6 mt-10 -82.18 4.05 24.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.777 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -104.08 -80.67 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.8 t70 179.7 68.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.776 HG11 ' HB3' ' A' ' 43' ' ' LEU . 1.4 p -144.76 163.72 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.467 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 2.3 t-20 -95.24 139.92 30.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.54 ' HA ' HD21 ' A' ' 44' ' ' LEU . 1.4 tp -54.66 -41.35 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.339 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.418 ' HD2' ' N ' ' A' ' 51' ' ' LYS . 3.9 mptt -58.01 -35.37 71.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.4 HD12 ' CB ' ' A' ' 49' ' ' ASN . 12.0 mt -76.35 -50.44 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.679 HG23 ' CG2' ' A' ' 48' ' ' VAL . 6.4 t -58.45 -17.31 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -33.28 59.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -84.97 -17.86 36.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 110.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.648 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.6 OUTLIER -74.28 -66.34 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.648 ' N ' HD23 ' A' ' 56' ' ' LEU . 1.1 ptt85 -38.58 -57.05 1.22 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.436 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -53.65 -56.2 19.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.436 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.8 OUTLIER -45.18 -46.37 12.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.309 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.895 HG11 HG22 ' A' ' 83' ' ' VAL . 77.8 t -68.2 -47.9 76.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.88 -23.19 6.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 12.9 t -78.42 -30.61 47.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.024 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -67.0 -18.58 65.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.517 HG22 ' H ' ' A' ' 65' ' ' ASP . 2.2 mm -96.27 -143.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.517 ' H ' HG22 ' A' ' 64' ' ' ILE . 41.9 t0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 80' ' ' GLN . 4.6 mtpp -74.31 -71.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.465 ' O ' ' HB2' ' A' ' 82' ' ' ALA . 10.3 ptm -51.7 -24.35 5.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.514 HG12 HD12 ' A' ' 64' ' ' ILE . 20.3 mt -79.06 -25.15 12.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 0.3 OUTLIER -79.27 -29.38 42.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -92.87 -26.74 17.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.575 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 82' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -59.14 -61.13 2.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.895 HG22 HG11 ' A' ' 60' ' ' VAL . 98.1 t -51.29 -57.2 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.095 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 84' ' ' PHE . . . . . 0.43 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.4 m-85 -54.23 -49.94 68.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.77 -38.64 7.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.601 ' HG3' HG22 ' A' ' 60' ' ' VAL . 14.2 mm-40 -72.33 -51.03 22.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.328 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.828 HD22 HD11 ' A' ' 43' ' ' LEU . 74.4 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ASP . . . . . 0.455 ' C ' ' HZ3' ' A' ' 13' ' ' LYS . 4.0 m-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.532 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.1 mt -60.62 -75.73 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.12 -26.6 0.35 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -62.42 -62.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 0.0 110.282 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.455 ' HZ3' ' C ' ' A' ' 9' ' ' ASP . 25.2 mtmm -46.36 -56.16 6.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' CD2' ' A' ' 43' ' ' LEU . 12.3 mt -59.29 -52.26 62.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.504 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -40.22 -45.69 2.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -57.69 -44.7 86.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.068 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.572 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -57.92 -62.57 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.1 mt -52.75 -24.64 9.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -66.77 -51.61 53.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 6.5 t -44.96 -38.06 4.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.847 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.4 mt -65.29 -62.36 1.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.6 t -48.51 -23.7 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.9 m-20 -118.25 37.1 4.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -101.36 170.08 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.9 m -129.45 -43.21 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 110.414 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.3 mp -76.59 -58.33 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.452 ' HA ' HG21 ' A' ' 31' ' ' VAL . 7.5 mm 52.79 99.65 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.474 ' ND2' HG23 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -156.69 -166.72 2.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -58.1 -38.75 77.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.8 tp10 -58.8 -58.18 9.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.308 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.516 ' CG1' HD22 ' A' ' 21' ' ' LEU . 41.7 t -39.66 -66.43 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.716 ' CD1' HG21 ' A' ' 64' ' ' ILE . 1.1 tt -48.51 -57.88 5.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -46.65 -49.62 18.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.77 -60.45 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.847 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -41.67 -45.94 3.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 40' ' ' CYS . 29.8 mt -51.05 -55.71 16.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.53 -24.9 2.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 64.6 mm-40 -89.35 -36.22 15.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 35' ' ' MET . 56.7 t -76.64 -61.06 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.427 ' SG ' ' N ' ' A' ' 41' ' ' THR . 12.8 p -41.81 -40.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.315 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.427 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 2.1 m -53.33 -56.82 13.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.37 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.59 -51.46 6.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.676 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.66 -50.6 73.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -57.42 -29.4 64.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.401 ' OE1' HG22 ' A' ' 41' ' ' THR . 52.4 mt-10 -82.74 4.29 25.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -100.98 -81.02 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 13.5 t0 177.31 70.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.738 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -140.1 159.9 26.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.717 ' HB2' HD12 ' A' ' 52' ' ' LEU . 23.7 t30 -83.78 146.37 28.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.554 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.8 tp -61.15 -40.03 84.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.554 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -63.48 -39.5 94.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.717 HD12 ' HB2' ' A' ' 49' ' ' ASN . 15.8 mt -69.7 -46.5 65.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.325 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG22 ' A' ' 48' ' ' VAL . 7.9 t -62.47 -18.02 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.67 -23.4 39.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.4 mm-40 -91.65 -15.37 28.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.43 -49.89 12.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.445 ' N ' HD23 ' A' ' 56' ' ' LEU . 10.1 ptp180 -46.34 -54.21 9.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 62' ' ' SER . 6.8 pt-20 -59.8 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -44.68 -26.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 24.7 t -87.11 -50.42 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.33 -21.08 61.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -77.11 -0.08 23.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.685 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -119.59 22.58 11.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.716 HG21 ' CD1' ' A' ' 32' ' ' LEU . 1.1 mm -127.02 -165.04 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.691 ' H ' HG22 ' A' ' 64' ' ' ILE . 26.6 t0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.26 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 5.8 mmpt? -67.15 -71.86 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.408 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 12.3 ptm -51.07 -24.43 3.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.408 ' N ' ' HG3' ' A' ' 78' ' ' MET . 50.0 mt -73.87 -56.81 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -46.73 -24.78 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -92.31 -48.59 6.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -46.12 -64.22 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 74.0 t -50.75 -59.14 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 84' ' ' PHE . . . . . 0.506 ' HA ' HD12 ' A' ' 87' ' ' LEU . 0.6 OUTLIER -45.07 -49.44 11.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -43.75 -64.26 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.16 -47.62 45.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.291 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.609 HD21 HD21 ' A' ' 43' ' ' LEU . 23.9 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.5 t0 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.522 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.2 mt -52.16 -78.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.58 -33.05 4.39 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.474 1.108 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.92 -35.52 80.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 0.745 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 10' ' ' LEU . 3.0 mttp -63.08 -58.59 6.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.657 HD11 ' CD2' ' A' ' 43' ' ' LEU . 51.0 mt -62.13 -38.44 80.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.7 m -45.0 -55.42 5.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.431 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.2 -29.5 65.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.995 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.719 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -69.8 -62.81 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.097 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.453 HD21 HG11 ' A' ' 83' ' ' VAL . 93.4 mt -59.27 -37.35 77.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.9 mmt180 -67.09 -34.25 77.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.36 -36.98 54.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.981 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.773 HD11 ' CE ' ' A' ' 35' ' ' MET . 2.8 mt -64.8 -66.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.92 -28.2 1.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 60.7 m-80 -106.91 40.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -116.09 -169.7 1.66 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -147.54 -45.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.0 mp -69.6 -62.44 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.437 ' HA ' HG21 ' A' ' 31' ' ' VAL . 3.1 mm 57.66 102.55 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -163.53 -167.0 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -54.89 -45.11 74.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.39 -60.25 3.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.486 1.116 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.618 ' CG1' HD22 ' A' ' 21' ' ' LEU . 53.7 t -39.98 -69.61 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.346 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.587 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -44.22 -55.95 4.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -49.83 -56.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.336 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.06 -65.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.773 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.3 tmm? -44.02 -47.1 8.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.587 ' HG ' HD23 ' A' ' 32' ' ' LEU . 6.5 mt -44.72 -54.36 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.32 -61.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 9.6 mm-40 -45.22 -30.08 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 35' ' ' MET . 61.2 t -82.85 -61.19 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.467 ' HB3' HG13 ' A' ' 53' ' ' VAL . 73.1 m -42.14 -39.0 1.86 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 108.338 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.9 m -59.2 -53.29 59.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.415 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.6 -50.56 23.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.657 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -58.28 -41.39 84.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.56 HD11 HG11 ' A' ' 53' ' ' VAL . 12.4 mt -66.99 -33.58 75.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 58.1 mt-10 -79.84 4.26 17.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.57 -81.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 13.4 m-20 169.75 41.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.721 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.8 m -95.09 -172.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.798 ' CB ' HD12 ' A' ' 52' ' ' LEU . 6.4 t-20 -100.77 130.47 46.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.9 tp -46.93 -52.45 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 15.4 mmtt -55.75 -46.17 77.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.798 HD12 ' CB ' ' A' ' 49' ' ' ASN . 49.4 mt -54.59 -52.95 60.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.721 HG23 ' CG2' ' A' ' 48' ' ' VAL . 13.8 t -56.36 -24.01 17.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.63 -22.81 25.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.41 ' CD ' HD23 ' A' ' 52' ' ' LEU . 2.0 pt20 -96.12 -13.56 23.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.775 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.64 -53.05 7.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.775 ' N ' HD23 ' A' ' 56' ' ' LEU . 18.4 ptt180 -43.75 -52.26 6.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.407 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -62.17 -56.63 16.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 110.309 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -51.29 -27.27 9.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.332 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 5.6 t -81.86 -50.98 15.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.547 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -59.96 -30.28 68.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.97 -27.79 66.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.011 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.627 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.46 -9.73 58.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.629 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.86 -157.42 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.629 ' H ' HG22 ' A' ' 64' ' ' ILE . 4.6 t70 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.3 mtt180 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.82 -70.99 0.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.3 ptm -50.78 -23.62 2.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 54.6 mt -76.03 -48.01 30.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.436 ' CG ' ' HB3' ' A' ' 18' ' ' LEU . 1.2 tt0 -61.61 -18.13 58.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.6 t-160 -91.11 -57.04 2.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.598 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.84 -52.58 5.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.453 HG11 HD21 ' A' ' 18' ' ' LEU . 97.9 t -56.65 -71.36 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -38.31 -45.65 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.987 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -63.73 0.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -49.89 -52.43 33.04 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 91.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 179.998 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.9 t0 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.832 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.7 -55.16 18.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.307 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.29 -31.25 69.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.464 1.103 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.37 -34.53 72.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 0.788 . . . . 0.0 110.343 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.3 mtpp -58.87 -39.0 80.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.467 HG13 ' CB ' ' A' ' 42' ' ' ALA . 40.6 mt -85.84 -34.52 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 93.6 m -44.96 -39.54 5.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.82 -36.85 70.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.958 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -59.28 -65.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.539 HD13 ' HB2' ' A' ' 80' ' ' GLN . 42.7 mt -49.01 -28.96 4.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.58 -49.31 75.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -33.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.021 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.88 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.4 mt -73.46 -54.66 7.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.4 t -49.55 -24.32 2.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.011 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 43.3 m-80 -115.15 36.91 3.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -112.89 148.9 33.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.249 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.5 m -99.53 -39.17 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.875 ' O ' HG21 ' A' ' 31' ' ' VAL . 12.2 mm -111.67 120.65 62.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.2 mm -103.89 91.93 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.375 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 43.5 p30 -131.28 -172.28 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.327 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -58.01 -47.71 82.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.414 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.7 tp10 -44.88 -64.21 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 ' O ' ' A' ' 26' ' ' ILE . 88.3 t -39.37 -70.87 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -44.74 -61.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -43.38 -55.04 4.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.58 -47.74 78.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.88 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -57.19 -41.9 80.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 61' ' ' LYS . 22.4 mt -59.96 -20.6 58.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.46 -39.39 77.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -84.25 -22.99 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 35' ' ' MET . 61.6 t -82.19 -57.89 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 17.2 p -42.39 -40.14 2.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 108.304 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.437 HG22 ' CD ' ' A' ' 45' ' ' GLU . 1.5 m -55.82 -53.88 51.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.427 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.91 -50.85 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.63 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -58.6 -47.73 83.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.407 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -61.62 -31.88 71.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.348 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.437 ' CD ' HG22 ' A' ' 41' ' ' THR . 80.2 mt-10 -85.49 4.13 37.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.79 -87.47 0.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 31.8 t0 -178.99 60.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.738 HG12 HG23 ' A' ' 53' ' ' VAL . 54.3 t -125.23 159.74 31.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.415 ' HB3' HD23 ' A' ' 52' ' ' LEU . 5.2 t-20 -85.86 154.32 21.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -58.34 -41.46 81.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 2.0 mmmt -64.54 -43.53 93.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.714 HD13 ' CD ' ' A' ' 55' ' ' GLN . 1.4 mm? -63.91 -52.43 59.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG12 ' A' ' 48' ' ' VAL . 16.8 t -54.5 -21.69 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -90.06 -24.13 21.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.714 ' CD ' HD13 ' A' ' 52' ' ' LEU . 1.9 pt20 -85.74 -15.04 43.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.261 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.496 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.8 OUTLIER -83.6 -58.5 2.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.496 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.0 ptp180 -38.28 -49.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.42 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -64.26 -56.59 13.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 110.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.42 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -47.41 -26.51 1.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.591 HG13 HG22 ' A' ' 83' ' ' VAL . 9.2 t -79.97 -54.72 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.428 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.6 mtmt -61.33 -26.46 67.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 62' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.73 -21.45 60.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.013 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.473 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.27 -24.43 54.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.676 HD12 HG12 ' A' ' 79' ' ' ILE . 1.3 mm -98.03 -142.25 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.414 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.56 1.162 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 80' ' ' GLN . 0.3 OUTLIER -64.7 -71.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 11.0 ptm -50.99 -23.3 2.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' ILE . . . . . 0.676 HG12 HD12 ' A' ' 64' ' ' ILE . 23.7 mt -81.22 -28.37 10.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.539 ' HB2' HD13 ' A' ' 18' ' ' LEU . 1.1 pp0? -78.79 -24.29 44.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' HIS . . . . . 0.402 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 2.1 t-80 -93.06 -35.25 13.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.609 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -52.16 -49.45 63.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.591 HG22 HG13 ' A' ' 60' ' ' VAL . 43.7 t -64.24 -52.37 56.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -51.64 -33.52 33.81 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.447 1.092 . . . . 0.0 110.97 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.65 -25.65 49.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -74.89 -10.29 59.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.63 HD22 HD11 ' A' ' 43' ' ' LEU . 39.2 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.494 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.1 mt -50.95 -79.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.6 -28.23 0.6 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.82 -53.25 57.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 0.754 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -49.65 -63.25 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.252 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.68 ' CD1' HD11 ' A' ' 87' ' ' LEU . 18.0 mt -56.18 -47.91 80.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.502 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.3 m -43.04 -50.95 5.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 44.2 t -63.67 -32.7 74.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.528 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -64.47 -41.99 96.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.679 HD21 HG11 ' A' ' 83' ' ' VAL . 14.5 mt -72.0 -37.94 69.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.6 mmm180 -70.11 -24.38 63.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -59.64 -40.91 89.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.985 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.966 HD22 ' CG1' ' A' ' 31' ' ' VAL . 5.7 mt -62.71 -54.56 37.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.77 -29.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -82.28 -40.9 20.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -61.22 137.1 58.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 19.9 m -85.25 -34.78 21.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 28.4 mm -100.57 125.74 54.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.8 mm -110.32 96.75 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -133.97 -158.26 0.87 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' GLU . . . . . 0.424 ' O ' ' C ' ' A' ' 30' ' ' GLU . 0.7 OUTLIER -67.85 -55.42 12.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.424 ' C ' ' O ' ' A' ' 29' ' ' GLU . 1.1 tt0 -37.02 -51.23 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.966 ' CG1' HD22 ' A' ' 21' ' ' LEU . 77.2 t -48.32 -57.8 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -52.9 -51.39 61.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -49.97 -57.36 7.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.48 -61.37 2.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.775 ' HE2' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -46.55 -52.32 13.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.624 HD13 ' HB2' ' A' ' 57' ' ' ARG . 10.6 mt -44.16 -57.51 3.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -33.78 15.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 109.258 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 31.6 mm-40 -78.79 -26.02 44.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 35' ' ' MET . 54.9 t -83.5 -64.87 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 13.8 p -42.69 -35.26 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.316 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.748 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.6 m -49.87 -54.74 17.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.35 -56.18 5.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.597 ' H ' HD22 ' A' ' 43' ' ' LEU . 3.0 mm? -52.95 -51.54 61.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 13.9 mt -57.63 -38.11 74.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.748 ' OE1' HG22 ' A' ' 41' ' ' THR . 56.7 mt-10 -80.96 4.41 19.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -101.27 -86.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 1.8 t0 172.61 41.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.92 HG12 HG23 ' A' ' 53' ' ' VAL . 2.9 t -106.75 154.88 7.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 0.402 ' HB3' ' HB3' ' A' ' 52' ' ' LEU . 4.4 t-20 -69.78 126.79 30.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.53 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -52.39 -55.56 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.53 ' N ' HG23 ' A' ' 50' ' ' ILE . 19.0 mmtm -42.36 -53.61 4.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.863 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -62.28 -45.63 92.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.945 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.92 HG23 HG12 ' A' ' 48' ' ' VAL . 2.3 t -50.28 -38.61 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.425 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 10.1 ttpt -70.28 -25.13 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' GLN . . . . . 0.458 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -85.85 -13.86 46.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.264 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -83.36 -57.82 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.3 ptp180 -38.27 -48.98 1.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' N ' ' A' ' 61' ' ' LYS . 7.8 pt-20 -63.5 -56.45 15.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.417 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.34 -33.55 3.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.715 HG22 ' HG3' ' A' ' 86' ' ' GLU . 54.3 t -74.02 -39.71 51.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.561 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -70.32 -19.57 63.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.26 1.57 24.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.625 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -120.96 22.11 11.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.1 mm -126.0 -166.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.707 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.7 HH11 HD12 ' A' ' 21' ' ' LEU . 13.7 mmm180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.15 -71.41 0.33 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 10.1 ptm -53.6 -26.97 24.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 111.041 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 63.2 mt -69.76 -49.64 56.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -60.19 -19.94 56.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -54.06 3.91 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 0.0 109.623 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.85 -62.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.294 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 83' ' ' VAL . . . . . 0.679 HG11 HD21 ' A' ' 18' ' ' LEU . 66.2 t -42.41 -70.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -47.24 -52.92 14.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -67.23 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.715 ' HG3' HG22 ' A' ' 60' ' ' VAL . 67.8 mm-40 -39.67 -55.01 1.97 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.68 HD11 ' CD1' ' A' ' 14' ' ' ILE . 58.1 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.511 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -56.15 -73.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.72 -27.72 9.77 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -17.99 65.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 0.771 . . . . 0.0 110.32 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -79.6 -33.8 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.825 HD13 HD11 ' A' ' 87' ' ' LEU . 46.4 mt -90.97 -46.84 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.9 m -39.46 -33.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.402 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.4 t -80.26 -46.48 16.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -47.3 -63.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 mt -49.96 -43.24 50.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.422 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -55.61 -44.77 77.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.1 t -41.52 -28.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.621 HD11 ' CE ' ' A' ' 35' ' ' MET . 10.2 mt -77.32 -63.88 1.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -39.21 -30.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.939 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 21' ' ' LEU . 61.2 t-20 -83.95 -50.88 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -47.1 155.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -115.12 -39.25 3.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.413 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.566 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -62.57 -59.03 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.474 HG22 ' O ' ' A' ' 27' ' ' ILE . 4.6 mm 53.86 81.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ASN . . . . . 0.493 ' ND2' HG23 ' A' ' 31' ' ' VAL . 3.7 p30 -132.31 -169.21 2.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -53.13 -53.89 43.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -46.09 -58.52 3.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.274 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.493 HG23 ' ND2' ' A' ' 28' ' ' ASN . 53.8 t -40.05 -70.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.445 HD11 HG21 ' A' ' 64' ' ' ILE . 0.1 OUTLIER -45.05 -56.67 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -47.34 -51.88 18.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.32 -62.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.621 ' CE ' HD11 ' A' ' 21' ' ' LEU . 8.2 tmm? -44.71 -52.4 8.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.425 HD23 ' HA ' ' A' ' 36' ' ' LEU . 8.9 mt -41.07 -56.16 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.72 -49.26 19.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 47.8 mm-40 -57.7 -30.08 65.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.417 ' N ' ' O ' ' A' ' 36' ' ' LEU . 58.9 t -83.09 -60.01 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 58.8 m -42.06 -37.68 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 44' ' ' LEU . 5.7 m -57.21 -54.15 50.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.28 -47.67 2.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.448 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.1 mm? -60.2 -47.18 87.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.105 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 41' ' ' THR . 27.8 mt -62.81 -40.51 97.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 88.1 mt-10 -74.67 -1.35 21.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.49 -85.92 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.5 t70 176.18 63.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.914 HG12 HG23 ' A' ' 53' ' ' VAL . 72.0 t -133.73 151.91 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -67.28 142.44 56.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' ILE . . . . . 0.44 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.8 tp -67.61 -39.56 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp -61.39 -43.2 99.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 0.818 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -74.68 -40.74 61.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.914 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -58.66 -34.59 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.411 ' HD2' HD11 ' A' ' 50' ' ' ILE . 13.0 mttt -78.65 -15.31 58.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -13.84 38.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.606 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.09 -56.48 4.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.606 ' N ' HD23 ' A' ' 56' ' ' LEU . 6.8 ptm180 -39.42 -52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.5 pt-20 -61.53 -56.89 15.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' ASN . . . . . 0.414 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -50.55 -25.99 4.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.238 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.429 ' O ' ' N ' ' A' ' 63' ' ' ALA . 4.7 t -83.94 -56.45 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.419 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -42.71 -35.87 1.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.95 -47.65 77.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.984 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -62.65 -17.9 61.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.526 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.7 mm -94.8 -144.75 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.526 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.8 t0 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.405 ' HG2' ' N ' ' A' ' 78' ' ' MET . 0.0 OUTLIER -72.21 -63.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 78' ' ' MET . . . . . 0.405 ' N ' ' HG2' ' A' ' 77' ' ' LYS . 10.9 ptm -58.61 -22.91 57.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.99 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 46.4 mt -77.39 -43.79 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -56.12 -28.83 59.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -86.58 -46.68 9.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.557 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -45.21 -66.08 0.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 109.264 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 56.1 t -43.04 -63.51 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -50.32 -34.51 23.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.06 -35.67 64.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -88.89 -44.87 10.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.825 HD11 HD13 ' A' ' 14' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 10.4 mt -58.98 -64.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -55.68 -21.96 30.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -79.05 -26.18 43.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.282 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -71.56 -28.3 63.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.779 ' CD1' HD11 ' A' ' 87' ' ' LEU . 27.4 mt -94.82 -49.61 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.5 m -39.77 -43.82 1.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -66.76 -44.68 80.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.956 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.41 -60.58 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.5 mt -53.54 -34.19 57.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.44 -49.78 72.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.317 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.95 -30.72 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.004 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.747 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.3 mt -73.55 -53.64 10.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' SER . . . . . 0.439 ' O ' ' NH2' ' A' ' 76' ' ' ARG . 7.6 t -50.96 -25.34 4.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 110.044 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 46.6 t-20 -89.64 -36.17 15.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.32 142.26 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -108.5 -22.75 12.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.371 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.547 ' H ' HD12 ' A' ' 26' ' ' ILE . 5.0 mp -77.12 -55.82 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ILE . . . . . 0.503 HG22 ' O ' ' A' ' 27' ' ' ILE . 3.2 mm 53.48 79.67 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 52.6 p30 -127.81 -171.55 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -57.19 -44.42 83.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' GLU . . . . . 0.411 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.5 tt0 -53.37 -57.55 10.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' VAL . . . . . 0.529 ' CG1' HD22 ' A' ' 21' ' ' LEU . 58.7 t -38.99 -60.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.456 HD22 ' HG2' ' A' ' 61' ' ' LYS . 0.1 OUTLIER -52.08 -60.14 3.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.292 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.1 m-20 -40.57 -55.57 2.3 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.8 -54.08 50.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' MET . . . . . 0.747 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -50.97 -47.42 61.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 36' ' ' LEU . . . . . 0.555 HD11 ' HG3' ' A' ' 61' ' ' LYS . 16.0 mt -54.55 -33.3 59.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.82 -29.52 64.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -88.11 -25.04 23.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 35' ' ' MET . 60.6 t -87.08 -60.69 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' CYS . . . . . 0.441 ' HB2' HG13 ' A' ' 53' ' ' VAL . 13.7 p -42.68 -40.28 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' THR . . . . . 0.589 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.9 m -53.68 -54.56 36.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ALA . . . . . 0.473 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.54 -47.58 10.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' LEU . . . . . 0.467 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.2 mm? -61.58 -37.45 83.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 41' ' ' THR . 10.8 mt -73.29 -30.66 63.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.589 ' CD ' HG22 ' A' ' 41' ' ' THR . 45.6 mt-10 -80.06 4.5 16.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.2 -85.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.4 t0 171.99 40.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' VAL . . . . . 0.665 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.9 m -99.16 -176.37 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' ASN . . . . . 1.007 ' CB ' HD12 ' A' ' 52' ' ' LEU . 49.0 t30 -91.93 134.75 34.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.2 tp -55.84 -42.17 69.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' LYS . . . . . 0.431 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 13.3 mmtt -62.51 -45.76 91.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' LEU . . . . . 1.007 HD12 ' CB ' ' A' ' 49' ' ' ASN . 4.4 mt -57.3 -50.67 72.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' VAL . . . . . 0.665 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.1 t -56.32 -30.44 30.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -69.03 -32.28 71.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 29.7 mm-40 -84.67 -14.29 48.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' LEU . . . . . 0.651 HD12 ' OE2' ' A' ' 86' ' ' GLU . 0.5 OUTLIER -74.85 -63.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ARG . . . . . 0.528 ' N ' HD23 ' A' ' 56' ' ' LEU . 0.8 OUTLIER -34.44 -69.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 58' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 61' ' ' LYS . 3.1 pt-20 -45.97 -57.46 4.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.249 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -45.17 -46.79 12.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.675 ' O ' HD11 ' A' ' 64' ' ' ILE . 91.0 t -61.87 -36.32 73.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.37 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' LYS . . . . . 0.555 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -80.51 -9.23 59.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 62' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.2 OUTLIER -87.67 -17.24 32.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 63' ' ' ALA . . . . . 0.929 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -107.08 39.55 1.85 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' ILE . . . . . 0.929 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -134.26 -159.66 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' ASP . . . . . 0.649 ' H ' HG22 ' A' ' 64' ' ' ILE . 20.6 t0 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' ARG . . . . . 0.474 ' HD2' ' CD1' ' A' ' 27' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.246 -0.279 . . . . 0.0 110.246 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 77' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 80' ' ' GLN . 33.2 mmtt -74.73 -70.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 11.1 ptm -48.95 -25.87 2.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 43.8 mt -79.41 -33.19 15.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 80' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 77' ' ' LYS . 12.9 mt-30 -71.34 -23.28 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.307 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -88.97 -47.23 8.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.596 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.27 -68.02 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 72.3 t -42.1 -66.89 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.87 -49.44 4.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -49.04 -63.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 86' ' ' GLU . . . . . 0.651 ' OE2' HD12 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -52.73 -20.61 3.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 87' ' ' LEU . . . . . 0.779 HD11 ' CD1' ' A' ' 14' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -178.54 115.62 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.753 . . . . 0.0 109.998 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.37 150.97 23.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.944 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 78.67 166.82 31.01 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -141.92 99.95 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.014 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 17.2 t -177.35 -48.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.005 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.655 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 155.02 -103.95 0.24 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.44 1.088 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.655 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.39 -75.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -45.95 -28.72 1.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.46 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.83 -24.44 4.25 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.7 -30.58 65.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 0.0 110.262 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.4 mtpp -72.24 -35.41 68.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.684 HD11 ' CD2' ' A' ' 43' ' ' LEU . 41.1 mt -84.89 -45.11 17.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -38.84 -60.84 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.34 -40.46 35.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -58.35 -64.84 0.78 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.409 HD12 ' CD2' ' A' ' 84' ' ' PHE . 89.6 mt -54.58 -35.79 63.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.333 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.8 mmt180 -65.32 -22.89 66.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.1 -17.15 63.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.957 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.802 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.8 mt -83.39 -59.3 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 6.6 p -38.84 -34.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.8 t30 -80.77 -48.33 12.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -48.84 148.1 2.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.2 m -114.81 -31.89 5.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.427 ' HA ' HD13 ' A' ' 26' ' ' ILE . 20.8 mm -65.27 -68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.0 mm 64.04 101.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.594 ' OD1' HG23 ' A' ' 31' ' ' VAL . 48.5 p30 -154.09 178.47 9.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.598 ' HA ' HD22 ' A' ' 66' ' ' LEU . 21.1 tt0 -48.22 -45.53 34.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.73 -54.32 35.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.594 HG23 ' OD1' ' A' ' 28' ' ' ASN . 53.0 t -44.26 -71.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.668 HD13 HD11 ' A' ' 66' ' ' LEU . 0.2 OUTLIER -44.38 -53.35 6.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.1 t30 -50.63 -50.61 53.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -64.3 -64.37 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.802 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.4 tmm? -45.38 -35.33 3.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.478 HD23 ' HA ' ' A' ' 36' ' ' LEU . 6.4 mt -56.82 -51.31 69.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.6 -21.99 2.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -90.01 -25.63 20.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.474 HG13 HD13 ' A' ' 14' ' ' ILE . 99.3 t -90.53 -58.65 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.4 p -41.66 -35.7 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.76 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.3 m -56.1 -60.85 2.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.464 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.88 -52.2 3.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.684 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -57.15 -44.84 83.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 41' ' ' THR . 9.7 mt -64.12 -33.7 76.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.76 ' OE1' HG22 ' A' ' 41' ' ' THR . 32.0 mt-10 -82.17 4.23 24.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.49 -57.05 2.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.8 OUTLIER 158.9 -27.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.785 HG12 HG23 ' A' ' 53' ' ' VAL . 25.2 t -39.88 142.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -73.28 140.65 46.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.436 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.6 tp -53.48 -39.19 35.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.411 ' CD ' HG23 ' A' ' 50' ' ' ILE . 12.7 mptt -57.85 -32.2 67.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 63.6 mt -79.25 -54.06 6.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.785 HG23 HG12 ' A' ' 48' ' ' VAL . 15.2 t -54.97 -22.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.03 -21.58 40.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.5 pt20 -96.41 -13.07 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.44 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.8 OUTLIER -78.7 -51.11 10.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.449 ' HB2' HD13 ' A' ' 36' ' ' LEU . 7.8 ptt85 -45.69 -51.48 12.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.339 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 57' ' ' ARG . 7.7 pt-20 -62.63 -56.35 18.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.402 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -51.33 -27.3 9.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.319 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.78 HG22 ' HG3' ' A' ' 86' ' ' GLU . 41.8 t -84.53 -62.62 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -38.81 34.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 5.7 t -70.48 -26.1 63.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.464 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.15 -15.55 62.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.762 HG23 ' CE ' ' A' ' 78' ' ' MET . 2.1 mm -104.9 -143.3 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.511 ' H ' HG22 ' A' ' 64' ' ' ILE . 33.6 t0 -175.98 84.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.251 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.668 HD11 HD13 ' A' ' 32' ' ' LEU . 0.8 OUTLIER -92.46 -21.34 20.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.944 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -56.22 -26.26 50.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -163.41 99.67 0.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.63 ' HE2' ' HG2' ' A' ' 75' ' ' LYS . 0.1 OUTLIER -146.89 99.4 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 111.015 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.405 ' O ' ' O ' ' A' ' 69' ' ' MET . . . -43.14 -91.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -175.96 145.15 0.64 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.992 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 169.87 133.47 1.6 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.0 mp -49.67 -24.26 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 0.736 . . . . 0.0 109.263 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' O ' ' N ' ' A' ' 77' ' ' LYS . 28.8 t30 -56.44 -48.84 76.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.704 ' O ' HD12 ' A' ' 79' ' ' ILE . 5.6 mttp -44.83 -53.12 7.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.81 -27.82 69.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.0 OUTLIER -77.08 -65.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.762 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.7 ptm -52.48 -23.62 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.704 HD12 ' O ' ' A' ' 75' ' ' LYS . 40.9 mt -81.02 -50.95 16.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -59.17 -30.66 68.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.253 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.447 ' O ' ' N ' ' A' ' 85' ' ' LYS . 0.3 OUTLIER -88.1 -41.84 12.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.152 . . . . 0.0 109.577 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -44.8 -58.85 2.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 79.4 t -57.13 -65.34 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.152 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.409 ' CD2' HD12 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -45.8 -24.95 0.44 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.933 -179.95 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER -80.6 -52.68 7.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.78 ' HG3' HG22 ' A' ' 60' ' ' VAL . 28.4 mm-40 -50.25 -39.03 43.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.483 HD11 HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -53.37 -29.92 37.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 43.7 t -73.53 -33.65 40.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.403 ' C ' HG22 ' A' ' 90' ' ' VAL . 0.1 OUTLIER -75.81 -81.82 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 109.259 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.403 HG22 ' C ' ' A' ' 89' ' ' LYS . 27.2 m 41.17 49.81 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 66.32 91.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 2.6 t -47.98 156.29 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.607 ' CG ' ' N ' ' A' ' 94' ' ' SER . 9.1 p90 -91.07 -44.42 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.988 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.607 ' N ' ' CG ' ' A' ' 93' ' ' TYR . 7.3 t 168.19 45.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -102.98 -146.2 16.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 110.978 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 72.05 4.81 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.489 1.784 . . . . 0.0 110.986 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.6 p -118.43 152.62 35.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -132.03 98.58 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.944 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.94 0 O-C-N 124.509 1.131 . . . . 0.0 111.035 179.953 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 42.7 t -170.31 141.37 2.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 0.753 . . . . 0.0 110.007 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.4 t -179.03 159.21 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.028 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.26 -159.54 18.67 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -87.16 -59.61 2.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 0.766 . . . . 0.0 109.985 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.02 163.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -106.17 -122.71 5.02 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.122 . . . . 0.0 110.973 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -137.4 -53.63 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 0.764 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.9 t0 -67.81 -26.3 66.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -58.49 -74.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.24 -23.89 2.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.524 1.14 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.49 -37.0 57.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 0.77 . . . . 0.0 110.287 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' LEU . 14.1 mtpt -65.6 -20.87 66.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.466 HG13 ' CB ' ' A' ' 42' ' ' ALA . 53.1 mt -96.66 -42.42 12.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.346 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.469 ' O ' ' CG ' ' A' ' 19' ' ' ARG . 3.4 m -46.03 -30.36 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.414 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.9 t -78.98 -37.37 39.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -67.03 -49.5 65.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 45.1 mt -62.6 -50.52 70.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.359 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CG ' ' O ' ' A' ' 15' ' ' THR . 30.6 mmm-85 -63.41 -27.46 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.74 -36.64 62.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.768 HD22 HG12 ' A' ' 31' ' ' VAL . 13.3 mt -63.62 -55.71 21.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 p -39.05 -32.57 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.95 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.404 ' N ' ' C ' ' A' ' 21' ' ' LEU . 1.9 t-20 -78.49 -50.93 10.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -45.16 148.45 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -112.81 -32.48 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.393 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.53 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.7 mp -67.71 -60.27 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.454 HD12 ' HB3' ' A' ' 76' ' ' ARG . 3.5 mm 58.59 101.98 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.592 ' ND2' HG23 ' A' ' 31' ' ' VAL . 2.3 p30 -157.25 -176.08 5.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -52.63 -35.79 55.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.266 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 0.4 OUTLIER -59.29 -64.61 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.489 1.118 . . . . 0.0 110.31 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.768 HG12 HD22 ' A' ' 21' ' ' LEU . 61.8 t -39.82 -50.01 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.769 HD12 HD21 ' A' ' 66' ' ' LEU . 1.2 tt -59.86 -46.09 90.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 85.9 m-20 -59.33 -57.68 11.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.77 -57.45 12.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.762 ' HE1' HD11 ' A' ' 21' ' ' LEU . 7.5 tmm? -49.75 -49.16 49.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.614 ' HG ' HD23 ' A' ' 32' ' ' LEU . 7.1 mt -43.04 -56.37 3.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.59 -60.95 1.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 81.1 mm-40 -47.62 -35.01 8.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.102 . . . . 0.0 110.282 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.447 ' N ' ' O ' ' A' ' 36' ' ' LEU . 59.5 t -77.22 -57.98 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.409 ' C ' ' O ' ' A' ' 39' ' ' VAL . 86.3 m -41.44 -39.7 1.57 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 108.294 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.673 HG22 ' CD ' ' A' ' 45' ' ' GLU . 5.8 m -52.94 -55.74 21.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.392 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.56 -50.97 9.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.6 mm? -58.0 -47.67 82.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.457 HD21 HD13 ' A' ' 50' ' ' ILE . 12.2 mt -61.27 -35.01 76.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.673 ' CD ' HG22 ' A' ' 41' ' ' THR . 41.6 mt-10 -80.87 4.92 17.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -92.54 -60.63 1.78 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.5 OUTLIER 159.65 -26.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.63 ' CG2' HG23 ' A' ' 53' ' ' VAL . 9.8 m -44.04 166.79 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -83.67 150.08 26.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.571 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.6 tp -59.92 -40.52 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.571 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.2 OUTLIER -62.82 -43.42 98.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -59.89 -45.81 91.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.63 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.8 t -63.54 -16.56 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 9.3 mttt -80.93 -39.41 26.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.6 mm100 -79.86 -14.74 58.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -73.81 -66.25 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 56' ' ' LEU . 1.7 ptt85 -38.2 -57.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.445 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -52.89 -55.99 19.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.445 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 1.4 m-20 -50.71 -34.62 27.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.793 HG22 ' HG3' ' A' ' 86' ' ' GLU . 24.7 t -74.73 -55.85 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.25 -40.53 11.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.67 -37.72 73.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -65.45 -14.59 61.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.64 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -105.0 -157.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.64 ' H ' HG22 ' A' ' 64' ' ' ILE . 2.2 t0 -169.44 -65.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.769 HD21 HD12 ' A' ' 32' ' ' LEU . 0.7 OUTLIER 70.14 -60.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.297 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -60.75 -46.79 89.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -98.26 61.12 1.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.501 ' HE3' ' HB3' ' A' ' 75' ' ' LYS . 0.0 OUTLIER -120.09 -7.39 9.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.985 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 42.97 47.63 4.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 77.24 159.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 111.45 134.2 6.41 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 6.5 mt -101.15 53.85 0.84 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 109.309 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.448 ' O ' ' N ' ' A' ' 77' ' ' LYS . 8.4 m-20 -96.91 -30.64 13.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.501 ' HB3' ' HE3' ' A' ' 69' ' ' MET . 0.0 OUTLIER -47.5 -46.86 27.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.454 ' HB3' HD12 ' A' ' 27' ' ' ILE . 26.0 ptt180 -62.82 -26.38 68.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 74' ' ' ASN . 9.0 ttmt -79.96 -64.77 1.11 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.425 ' CG ' ' HA ' ' A' ' 75' ' ' LYS . 4.6 ptm -53.4 -29.31 34.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.506 HD11 HG21 ' A' ' 64' ' ' ILE . 15.5 mt -61.53 -54.9 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.09 -28.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.289 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 82' ' ' ALA . 2.2 t-160 -92.88 -51.81 4.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.595 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.62 -58.98 1.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 73.8 t -52.22 -65.32 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.73 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.4 OUTLIER -43.82 -47.52 8.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.971 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.57 -56.99 14.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.793 ' HG3' HG22 ' A' ' 60' ' ' VAL . 7.7 mm-40 -48.39 -48.31 36.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.265 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 83.6 mt -51.25 -36.47 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.73 HG23 ' O ' ' A' ' 84' ' ' PHE . 19.7 t -67.45 -32.79 58.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 14.0 mmtp -88.04 45.48 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.563 HG12 ' O ' ' A' ' 90' ' ' VAL . 70.0 t -128.83 65.36 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.57 112.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.691 HG22 ' H ' ' A' ' 93' ' ' TYR . 1.4 p -57.15 -167.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.691 ' H ' HG22 ' A' ' 92' ' ' VAL . 0.2 OUTLIER -118.68 49.89 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 84.72 -62.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.018 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 104.76 -154.43 17.38 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.462 1.101 . . . . 0.0 111.04 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 153.79 42.33 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.503 1.791 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 14.8 m -70.82 144.72 50.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.556 1.16 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 34.1 t -106.48 -60.7 1.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.007 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.031 0 O-C-N 124.499 1.124 . . . . 0.0 110.997 -179.933 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 m 65.12 148.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 110.016 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 30.9 t -167.36 162.98 15.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.035 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.89 -159.95 40.42 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.61 78.11 2.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 0.772 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 12.2 p -178.98 164.54 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 110.024 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -115.55 -129.09 4.47 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.47 1.107 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -150.38 -47.88 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.363 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.69 -35.66 29.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.27 -74.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -42.73 -33.09 1.5 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.116 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -41.93 65.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 0.756 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' LEU . 13.8 mttt -61.03 -35.26 76.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 11.4 mt -83.51 -49.82 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.4 m -38.4 -58.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.425 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.92 -44.68 50.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -55.72 -38.66 70.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 44.3 mt -66.38 -46.36 76.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.427 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -61.52 -39.52 91.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.37 -27.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.845 HD22 ' CG1' ' A' ' 31' ' ' VAL . 7.2 mt -84.03 -55.85 3.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 30.2 t -49.3 -30.43 7.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.994 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -81.49 -30.42 33.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -69.57 169.37 12.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -124.16 -43.75 2.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.413 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.51 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -56.79 -67.47 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.58 HD12 ' HB3' ' A' ' 76' ' ' ARG . 4.6 mm 61.42 99.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.499 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.4 p30 -152.85 -157.74 0.82 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -60.6 -61.04 2.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -39.16 -56.12 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.845 ' CG1' HD22 ' A' ' 21' ' ' LEU . 72.4 t -44.46 -71.12 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.63 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.5 OUTLIER -41.75 -53.15 3.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -53.1 -60.2 3.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -52.91 -61.47 2.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.337 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.838 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.0 tmm? -48.08 -50.11 29.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.693 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -42.14 -56.65 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -45.09 -59.65 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 29.4 mm-40 -47.65 -33.52 6.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.452 ' O ' ' HB3' ' A' ' 42' ' ' ALA . 58.0 t -79.23 -59.68 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.405 ' C ' ' O ' ' A' ' 39' ' ' VAL . 59.9 m -41.65 -55.25 3.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.4 ' O ' ' N ' ' A' ' 45' ' ' GLU . 1.1 m -40.93 -50.1 3.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.88 -47.95 31.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.495 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.6 mm? -60.37 -41.15 93.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -67.99 -36.49 80.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 41' ' ' THR . 70.0 mt-10 -78.48 2.29 19.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.829 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -107.77 -91.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.414 ' OD1' ' O ' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -173.42 74.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.847 HG12 HG23 ' A' ' 53' ' ' VAL . 66.3 t -140.3 149.65 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.622 ' HB2' HD12 ' A' ' 52' ' ' LEU . 7.8 t-20 -74.66 151.02 39.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.609 HG23 ' CD ' ' A' ' 51' ' ' LYS . 2.0 tp -61.88 -40.23 86.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.609 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -62.31 -40.03 94.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 0.0 109.287 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.622 HD12 ' HB2' ' A' ' 49' ' ' ASN . 10.9 mt -70.77 -49.37 47.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.359 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.847 HG23 HG12 ' A' ' 48' ' ' VAL . 7.1 t -57.91 -24.65 23.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.439 ' HA ' ' CD ' ' A' ' 57' ' ' ARG . 13.1 mtpp -90.07 -20.31 23.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.115 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.551 ' CD ' HD23 ' A' ' 52' ' ' LEU . 1.7 pt20 -88.98 -14.25 36.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.307 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.477 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.9 OUTLIER -82.59 -54.97 4.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.477 ' N ' HD23 ' A' ' 56' ' ' LEU . 11.2 ptp180 -40.51 -52.84 2.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.412 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.8 pt-20 -59.82 -57.09 14.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.412 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -49.98 -31.45 12.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.693 HG11 HD21 ' A' ' 36' ' ' LEU . 9.9 t -73.75 -67.97 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.493 ' HG2' HD22 ' A' ' 32' ' ' LEU . 7.4 mtmt -44.51 -37.76 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.68 -41.45 88.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.005 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.499 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -57.24 -22.8 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.702 ' HA ' ' HE1' ' A' ' 78' ' ' MET . 1.3 mm -99.09 -149.36 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.568 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t0 174.09 91.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.539 HD11 HD13 ' A' ' 32' ' ' LEU . 0.6 OUTLIER -84.85 -52.78 5.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.42 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -37.39 -51.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.108 . . . . 0.0 110.281 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.417 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 9.8 tt0 -89.26 -145.13 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.6 mmm 56.21 110.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.084 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -44.43 -80.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 36.0 p -78.57 142.31 37.42 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.029 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -104.61 51.79 0.77 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.518 1.136 . . . . 0.0 111.032 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.6 mp -115.82 -58.89 2.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 0.783 . . . . 0.0 109.288 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' O ' ' N ' ' A' ' 77' ' ' LYS . 14.8 m-20 -41.56 -35.44 0.73 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.257 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.85 -69.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.58 ' HB3' HD12 ' A' ' 27' ' ' ILE . 5.2 ptt180 -46.59 -26.28 0.87 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.255 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.4 OUTLIER -79.6 -71.56 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.095 . . . . 0.0 109.277 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.702 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 11.7 ptm -52.14 -28.33 17.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.422 ' N ' ' HG3' ' A' ' 78' ' ' MET . 66.4 mt -63.84 -53.86 39.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -39.74 -32.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 19.1 t-80 -90.42 -55.17 3.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.556 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.79 -58.16 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 84.1 t -41.74 -71.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.569 ' CE2' ' HB3' ' A' ' 91' ' ' LYS . 2.2 m-85 -44.68 -38.46 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.623 ' O ' HG23 ' A' ' 88' ' ' VAL . 8.0 tptt -55.15 -39.83 69.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.415 ' HG2' HG23 ' A' ' 60' ' ' VAL . 0.5 OUTLIER -70.97 -16.48 62.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.653 HD13 ' CG2' ' A' ' 90' ' ' VAL . 47.0 mt -99.4 -75.74 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.623 HG23 ' O ' ' A' ' 85' ' ' LYS . 42.9 t 58.95 16.73 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 21.3 mmtt -136.1 -72.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.653 ' CG2' HD13 ' A' ' 87' ' ' LEU . 3.6 m -55.02 -20.06 5.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.569 ' HB3' ' CE2' ' A' ' 84' ' ' PHE . 0.1 OUTLIER -165.81 142.09 5.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -143.34 155.46 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.454 ' CE1' ' O ' ' A' ' 95' ' ' GLY . 5.2 p90 -54.28 170.67 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.961 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 20.9 t -132.01 98.6 4.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.962 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' GLY . . . . . 0.454 ' O ' ' CE1' ' A' ' 93' ' ' TYR . . . 107.97 147.83 13.44 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 55.99 4.12 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.519 1.799 . . . . 0.0 111.024 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 99' ' ' GLY . 32.1 t 43.28 79.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 63.1 m -63.0 82.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.021 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 97' ' ' SER . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.44 1.088 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.6 t -179.53 168.0 1.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 0.0 110.004 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -173.52 165.49 4.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 114.07 147.61 9.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.7 p -122.36 -50.45 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.769 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -89.02 -41.33 12.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.671 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 151.96 -100.42 0.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.671 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.6 -73.32 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 0.744 . . . . 0.0 109.338 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -53.34 -31.39 44.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.493 HD23 ' HA ' ' A' ' 10' ' ' LEU . 5.9 mt -52.44 -82.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.69 -30.41 2.24 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -36.34 77.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 110.33 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 mtpp -61.72 -60.86 3.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.787 HD11 ' CD2' ' A' ' 43' ' ' LEU . 42.0 mt -61.04 -45.05 99.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.1 m -39.84 -46.89 2.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.369 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.59 -41.37 84.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.004 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.57 -59.93 3.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 38.8 mt -56.35 -33.8 66.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 1.163 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.401 ' C ' ' N ' ' A' ' 21' ' ' LEU . 1.9 ttt180 -67.51 -48.51 66.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -45.93 -25.65 0.58 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 110.034 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.774 HD11 ' CE ' ' A' ' 35' ' ' MET . 13.1 mt -74.63 -54.25 7.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.3 t -53.88 -24.73 16.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 20.2 t30 -79.96 -27.19 39.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -82.16 -177.43 6.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -143.25 -45.5 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.438 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.541 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.1 mp -46.47 -49.31 6.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.469 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.4 mm 45.88 93.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.46 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.8 p30 -145.77 -159.3 0.99 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.916 ' HG2' HD13 ' A' ' 66' ' ' LEU . 21.2 mt-10 -62.24 -51.58 67.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.3 tp10 -46.82 -59.46 3.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.69 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.0 t -39.58 -70.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.45 -64.21 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.2 t30 -42.18 -58.6 2.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -50.39 -54.53 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.774 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -51.34 -46.96 62.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.996 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 61' ' ' LYS . 15.1 mt -53.65 -30.93 45.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.56 -35.06 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 54.0 mm-40 -85.87 -22.83 27.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 35' ' ' MET . 67.9 t -86.08 -60.11 2.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 39' ' ' VAL . 12.4 p -41.89 -35.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 108.338 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.761 HG22 ' OE1' ' A' ' 45' ' ' GLU . 4.1 m -59.29 -56.76 17.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.47 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.74 -53.01 12.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.787 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -56.19 -46.29 79.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.487 HD21 HD13 ' A' ' 50' ' ' ILE . 12.6 mt -62.61 -34.89 77.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.761 ' OE1' HG22 ' A' ' 41' ' ' THR . 40.2 mt-10 -83.62 4.46 28.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.04 -64.59 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 48' ' ' VAL . 0.8 OUTLIER 170.68 -33.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.801 HG12 HG23 ' A' ' 53' ' ' VAL . 13.7 t -39.41 139.9 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -64.52 151.42 44.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.586 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.7 tp -62.68 -40.11 87.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.586 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.7 mptt -62.73 -43.73 98.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.63 -47.06 87.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.801 HG23 HG12 ' A' ' 48' ' ' VAL . 11.0 t -63.67 -15.73 17.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.333 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 23.1 mttt -83.79 -27.86 28.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.404 ' HA ' ' CD ' ' A' ' 58' ' ' GLU . 10.5 mm100 -94.48 -13.87 25.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.248 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -75.56 -58.45 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 56' ' ' LEU . 7.1 ptt85 -38.02 -56.89 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.409 ' C ' ' N ' ' A' ' 60' ' ' VAL . 6.2 pt-20 -58.88 -57.24 13.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.408 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -46.22 -26.63 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.694 HG22 ' HG3' ' A' ' 86' ' ' GLU . 78.0 t -88.71 -54.41 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.405 ' HG3' HD11 ' A' ' 36' ' ' LEU . 3.9 mtmt -54.54 -22.97 14.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.6 -30.72 57.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.05 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.683 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.61 -12.84 60.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.716 ' N ' HD13 ' A' ' 64' ' ' ILE . 0.9 OUTLIER -97.79 -154.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.612 ' H ' HG22 ' A' ' 64' ' ' ILE . 13.2 t0 178.47 66.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.916 HD13 ' HG2' ' A' ' 29' ' ' GLU . 7.3 mt -41.7 -50.68 4.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -43.15 -71.34 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 26.9 mp0 -103.62 88.72 3.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.445 ' CE ' ' HB2' ' A' ' 75' ' ' LYS . 4.9 mtt -103.14 -96.42 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.04 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -166.26 -139.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -137.79 -52.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.496 ' O ' ' CE ' ' A' ' 75' ' ' LYS . . . -80.38 -139.76 2.33 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.462 1.101 . . . . 0.0 110.954 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.3 mp -108.38 60.24 0.61 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 0.765 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -96.89 -47.19 5.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.496 ' CE ' ' O ' ' A' ' 72' ' ' GLY . 0.0 OUTLIER -53.36 -37.77 62.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 109.259 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.469 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 5.3 mmm180 -55.08 -40.87 70.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -60.01 -71.72 0.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.2 ptm -51.11 -28.03 9.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.435 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 37.8 mt -71.88 -62.13 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -44.7 -26.11 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.336 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.405 ' N ' ' C ' ' A' ' 79' ' ' ILE . 2.2 t-80 -89.51 -51.92 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.594 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -48.54 -47.18 39.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 86.4 t -60.74 -65.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.459 ' O ' HG13 ' A' ' 88' ' ' VAL . 1.6 m-85 -47.6 -49.89 25.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.975 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -22.16 31.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.694 ' HG3' HG22 ' A' ' 60' ' ' VAL . 17.4 mm-40 -94.93 -28.05 15.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.145 . . . . 0.0 110.311 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.414 ' CD1' HG12 ' A' ' 83' ' ' VAL . 90.1 mt -76.06 -38.7 56.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.261 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.459 HG13 ' O ' ' A' ' 84' ' ' PHE . 16.6 m -71.48 -34.36 52.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -91.51 78.0 5.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.491 ' CG1' ' O ' ' A' ' 86' ' ' GLU . 5.1 m -149.62 161.94 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 74.41 67.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.548 HG13 ' N ' ' A' ' 93' ' ' TYR . 0.4 OUTLIER 52.4 175.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.562 1.164 . . . . 0.0 109.338 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.548 ' N ' HG13 ' A' ' 92' ' ' VAL . 42.0 p90 -101.92 -41.0 6.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.435 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 52.48 88.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.964 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 78.57 161.41 19.06 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.461 1.1 . . . . 0.0 111.002 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -39.14 1.29 Allowed 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.459 1.768 . . . . 0.0 110.96 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 52.6 p -75.13 127.52 33.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.54 1.15 . . . . 0.0 110.024 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 12.4 p -136.08 -58.56 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.982 -179.974 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 71.3 p -119.92 122.4 41.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 0.769 . . . . 0.0 110.022 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 m -145.73 114.6 6.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.1 167.53 25.92 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -164.76 -63.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 110.012 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 66.07 116.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.013 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.674 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 109.63 133.39 6.65 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.453 1.096 . . . . 0.0 110.981 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.674 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 82.65 -64.26 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 0.763 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -60.22 -25.39 65.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 10' ' ' LEU . 9.9 mt -60.04 -66.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.81 -20.51 8.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.79 -33.36 21.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 0.766 . . . . 0.0 110.302 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.5 mtpp -69.13 -21.11 64.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.619 HD13 HD11 ' A' ' 87' ' ' LEU . 34.6 mt -97.62 -41.98 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -43.9 -50.29 8.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.7 m -59.41 -35.47 74.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.468 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -65.38 -48.0 74.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.548 HD13 ' O ' ' A' ' 80' ' ' GLN . 80.4 mt -70.8 -32.45 69.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 22.1 mmt180 -73.56 -27.43 61.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.12 -40.1 76.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.954 HD11 ' HE1' ' A' ' 35' ' ' MET . 11.7 mt -59.54 -59.17 5.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.7 t -39.88 -30.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.965 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.423 ' N ' ' C ' ' A' ' 21' ' ' LEU . 14.2 t30 -81.51 -49.6 10.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -52.57 151.43 4.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 95.0 m -117.37 -35.77 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.553 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -63.73 -56.92 14.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.447 ' CD1' ' HG2' ' A' ' 76' ' ' ARG . 5.5 mm 54.56 103.0 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 41.7 p30 -150.76 -175.02 4.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -55.6 -41.96 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.65 -50.64 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.588 ' CG1' HD22 ' A' ' 21' ' ' LEU . 45.3 t -48.62 -71.04 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.745 HD12 HD21 ' A' ' 66' ' ' LEU . 0.3 OUTLIER -44.14 -48.63 9.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -55.23 -52.07 64.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.525 1.14 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.2 -59.71 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.954 ' HE1' HD11 ' A' ' 21' ' ' LEU . 8.1 tmm? -50.08 -42.81 50.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.944 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.64 HD13 ' HB2' ' A' ' 57' ' ' ARG . 8.0 mt -48.24 -55.11 11.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.52 -43.91 25.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 40.6 mm-40 -62.92 -29.36 70.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 110.31 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 36' ' ' LEU . 65.2 t -84.37 -57.72 4.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' VAL . 55.2 m -41.81 -37.8 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 108.303 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.447 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 1.1 m -52.89 -58.19 7.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -41.1 -47.67 3.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.493 ' HG ' HD13 ' A' ' 56' ' ' LEU . 1.2 mm? -62.04 -47.31 85.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.569 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -62.79 -29.64 70.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.447 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 70.6 mt-10 -83.12 4.39 26.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 110.306 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.432 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.51 -77.5 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 2.7 m-20 163.65 43.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.767 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.1 m -103.41 -178.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.42 ' O ' ' C ' ' A' ' 50' ' ' ILE . 6.0 t-20 -98.37 123.25 42.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.531 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.1 -56.22 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.531 ' N ' HG23 ' A' ' 50' ' ' ILE . 3.9 mptt -46.4 -49.25 18.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.634 HD22 ' NE2' ' A' ' 55' ' ' GLN . 1.8 mm? -59.75 -45.28 92.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.767 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.2 t -55.02 -21.23 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.417 ' HG3' ' NE ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -83.47 -21.26 32.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.634 ' NE2' HD22 ' A' ' 52' ' ' LEU . 29.3 mt-30 -87.96 -14.12 39.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.614 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -74.53 -66.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.64 ' HB2' HD13 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -38.97 -58.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.253 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.429 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -50.15 -51.56 42.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -56.37 -31.87 64.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.47 HG11 HG22 ' A' ' 83' ' ' VAL . 55.2 t -77.74 -57.14 6.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.604 ' HG3' HD11 ' A' ' 36' ' ' LEU . 16.7 mtpt -51.93 -28.4 16.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.85 -27.27 62.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -75.29 -17.34 60.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 109.262 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.63 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -106.25 -157.29 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.142 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.63 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.1 t70 178.55 66.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.745 HD21 HD12 ' A' ' 32' ' ' LEU . 0.5 OUTLIER -65.31 -27.31 68.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 0.0 109.344 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -38.5 -33.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 7.7 mt-10 -153.45 78.93 1.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.503 ' HE2' ' CB ' ' A' ' 75' ' ' LYS . 0.1 OUTLIER -113.5 -22.23 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 40.24 58.84 2.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.404 ' O ' ' O ' ' A' ' 69' ' ' MET . 2.2 m 56.77 -177.19 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.58 1.175 . . . . 0.0 110.007 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 136.3 140.53 4.15 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.463 1.102 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.9 mp -82.12 -14.86 55.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 0.801 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 77' ' ' LYS . 8.4 m-20 -77.62 -51.99 9.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.679 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.1 OUTLIER -39.83 -56.46 1.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.447 ' HG2' ' CD1' ' A' ' 27' ' ' ILE . 0.5 OUTLIER -58.65 -38.99 79.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 74' ' ' ASN . 23.1 mmtt -63.45 -70.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 13.4 ptm -49.59 -26.42 3.56 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.679 HD12 ' C ' ' A' ' 75' ' ' LYS . 21.2 mt -72.74 -32.27 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.548 ' O ' HD13 ' A' ' 18' ' ' LEU . 1.4 mt-30 -69.39 -36.53 76.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -84.98 -43.68 13.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.649 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.44 -63.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.265 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.47 HG22 HG11 ' A' ' 60' ' ' VAL . 88.6 t -45.5 -64.0 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.247 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.645 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.5 OUTLIER -45.27 -43.57 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.78 -51.3 29.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.839 ' O ' HG23 ' A' ' 90' ' ' VAL . 0.4 OUTLIER -60.88 -43.14 98.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 110.306 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.619 HD11 HD13 ' A' ' 14' ' ' ILE . 7.4 mt -51.01 -23.13 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.645 HG23 ' O ' ' A' ' 84' ' ' PHE . 2.7 t -83.53 -49.52 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -79.05 56.12 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.839 HG23 ' O ' ' A' ' 86' ' ' GLU . 48.2 t -135.07 -74.26 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.44 177.59 9.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.358 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 8.3 p -110.78 125.31 68.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.332 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -52.82 -178.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 52.2 p -129.87 91.93 3.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 0.0 109.978 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -145.16 159.06 27.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 107.1 2.4 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.521 1.801 . . . . 0.0 111.005 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.3 t 62.28 148.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 58.6 p -45.07 -57.74 3.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.002 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -179.992 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.81 -77.94 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.539 0.787 . . . . 0.0 109.981 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -116.08 -69.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.013 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 49.53 63.26 4.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.484 1.115 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -167.88 68.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 0.781 . . . . 0.0 109.989 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.8 t -76.05 82.67 2.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.995 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 44.77 91.04 0.01 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.89 -54.61 9.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.322 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -68.39 -34.35 75.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.505 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.6 mt -60.74 -69.15 0.24 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -51.69 -23.74 10.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.482 1.114 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 16.1 mtt180 -74.09 -24.0 59.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 0.791 . . . . 0.0 110.282 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -73.8 -41.18 62.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' ALA . 38.1 mt -82.51 -43.99 19.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 4.6 m -46.03 -26.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.81 -37.78 23.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.961 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.24 -59.82 4.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.513 HD13 ' CA ' ' A' ' 80' ' ' GLN . 72.9 mt -52.03 -33.69 39.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.64 -49.18 78.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -46.44 -27.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.816 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.9 mt -76.82 -57.29 3.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 2.1 t -48.36 -27.84 2.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 41.7 m-20 -90.96 -29.2 17.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -62.76 136.27 57.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -101.49 -27.47 13.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.425 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 41.8 mm -77.32 -69.22 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.437 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.7 mm 62.8 104.19 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.57 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.2 p30 -159.42 -166.36 1.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.549 ' HG3' HD13 ' A' ' 66' ' ' LEU . 0.3 OUTLIER -52.57 -43.72 65.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.56 -65.76 0.56 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.622 ' CG1' HD22 ' A' ' 21' ' ' LEU . 59.3 t -39.35 -57.1 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.489 ' CD1' HD21 ' A' ' 66' ' ' LEU . 0.4 OUTLIER -54.41 -48.39 71.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -57.32 -60.02 4.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -60.78 2.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.816 ' CE ' HD11 ' A' ' 21' ' ' LEU . 3.6 tmm? -46.97 -51.97 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.474 HD11 ' HG3' ' A' ' 61' ' ' LYS . 7.1 mt -40.35 -56.16 2.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.5 ttpp -46.07 -56.9 4.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -50.09 -31.62 13.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 83' ' ' VAL . 55.5 t -81.42 -62.99 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 59.6 m -41.87 -44.79 3.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.295 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.1 m -50.23 -51.75 41.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.28 -46.72 12.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.475 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.3 mm? -62.7 -50.23 71.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.336 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.85 -34.35 71.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 76.3 mt-10 -76.25 -0.76 23.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.71 -84.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 26.8 t70 175.6 72.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.811 HG12 HG23 ' A' ' 53' ' ' VAL . 94.5 t -133.72 165.37 32.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.506 ' N ' HG12 ' A' ' 48' ' ' VAL . 2.1 t-20 -84.85 143.93 28.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.3 tp -69.79 -38.12 75.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 8.6 mmtp -62.72 -37.8 87.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -81.66 -46.2 14.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.811 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -51.06 -32.14 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.416 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -77.12 -27.16 53.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -80.11 -13.21 59.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.314 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.652 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -80.59 -63.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.652 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.7 ptp180 -38.66 -50.71 1.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.457 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.9 OUTLIER -58.52 -55.55 33.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.457 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -54.71 -31.33 57.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.489 HG11 HG22 ' A' ' 83' ' ' VAL . 51.2 t -73.65 -45.84 49.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.474 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -59.27 -29.3 67.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.76 -11.6 60.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 1.016 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -104.92 29.39 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 1.016 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -136.86 -165.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.699 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.6 OUTLIER -165.53 94.04 0.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.549 HD13 ' HG3' ' A' ' 29' ' ' GLU . 1.8 mt -81.9 -43.59 17.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.52 -40.52 2.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -81.98 -130.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.486 ' CE ' ' HB3' ' A' ' 75' ' ' LYS . 18.1 mtt 64.03 113.57 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -165.48 -43.3 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -132.11 161.91 32.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.952 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 64.27 109.39 0.01 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.67 HD22 ' N ' ' A' ' 73' ' ' LEU . 1.3 mm? -82.81 52.83 2.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -97.1 -16.98 20.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.486 ' HB3' ' CE ' ' A' ' 69' ' ' MET . 11.2 mptt -53.97 -68.52 0.17 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.437 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 2.0 mtm-85 -38.14 -39.21 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.43 -71.86 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 8.4 ptm -54.69 -18.01 4.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.495 HG12 HG23 ' A' ' 64' ' ' ILE . 47.4 mt -84.98 -29.72 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.362 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.513 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.04 -27.23 63.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.418 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 0.2 OUTLIER -92.58 -36.98 12.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.559 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.0 -56.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 39' ' ' VAL . 97.3 t -61.02 -62.14 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.784 ' O ' HG23 ' A' ' 88' ' ' VAL . 1.6 m-85 -41.59 -49.38 4.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 111.023 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.43 -60.48 1.71 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.86 -47.16 31.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.2 mt -57.51 -35.75 70.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.784 HG23 ' O ' ' A' ' 84' ' ' PHE . 8.8 t -71.05 -10.72 14.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.277 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -124.15 82.13 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.459 HG23 ' N ' ' A' ' 91' ' ' LYS . 9.5 m -148.07 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.459 ' N ' HG23 ' A' ' 90' ' ' VAL . 0.9 OUTLIER -163.92 168.84 18.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.446 HG13 ' N ' ' A' ' 93' ' ' TYR . 7.2 p -40.54 -51.28 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.569 ' CE1' ' HB3' ' A' ' 94' ' ' SER . 2.8 p90 -174.01 -38.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.569 ' HB3' ' CE1' ' A' ' 93' ' ' TYR . 1.0 OUTLIER -170.22 -53.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.035 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 95' ' ' GLY . . . . . 0.403 ' C ' ' O ' ' A' ' 94' ' ' SER . . . -37.4 98.29 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 96' ' ' PRO . . . . . 0.434 ' HA ' ' HE2' ' A' ' 91' ' ' LYS . 18.3 Cg_endo -75.03 153.86 41.94 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.548 1.815 . . . . 0.0 110.993 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 1.8 t 55.54 75.65 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.955 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 50.8 m -153.38 136.68 15.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.01 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.501 1.126 . . . . 0.0 110.986 -179.988 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.2 p 178.98 158.91 0.58 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 0.751 . . . . 0.0 110.005 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -115.68 147.68 40.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.976 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 59.39 117.06 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.487 1.117 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 178.62 79.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 0.744 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -79.56 86.15 5.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.971 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 44.09 85.94 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.26 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 0.793 . . . . 0.0 109.319 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.23 -37.62 55.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 10' ' ' LEU . 11.1 mt -58.13 -67.07 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.03 -21.13 16.51 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.123 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -78.25 -26.16 47.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 0.741 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.4 mtpp -69.56 -38.57 77.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.3 mt -82.56 -47.66 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.2 m -43.76 -31.22 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 20' ' ' SER . 0.2 OUTLIER -81.26 -40.13 24.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.042 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.43 -53.64 55.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.464 HD13 ' CA ' ' A' ' 80' ' ' GLN . 41.4 mt -59.94 -47.78 84.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.359 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -61.82 -26.63 68.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' SER . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -56.65 -17.97 10.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.995 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.937 HD11 ' SD ' ' A' ' 35' ' ' MET . 3.2 mt -93.24 -57.89 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 20.7 t -40.02 -32.71 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.959 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -85.24 -44.99 12.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -53.96 153.26 4.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.0 m -112.18 -34.81 5.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 48.9 mm -60.68 -74.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.452 ' CD1' ' HB3' ' A' ' 21' ' ' LEU . 3.2 mm 65.33 95.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.613 ' OD1' HG23 ' A' ' 31' ' ' VAL . 8.7 p30 -145.25 -175.86 4.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -60.19 -18.24 46.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -78.19 -45.91 21.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.56 1.162 . . . . 0.0 110.268 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.86 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.6 t -54.43 -55.83 13.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.821 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -54.58 -40.77 69.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 95.8 m-20 -63.11 -46.67 86.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -66.62 -60.35 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.937 ' SD ' HD11 ' A' ' 21' ' ' LEU . 29.8 ttp -48.09 -42.79 29.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.466 ' HA ' HD23 ' A' ' 36' ' ' LEU . 7.9 mt -49.04 -54.98 13.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -45.57 -54.81 7.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -55.3 -27.25 45.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.67 HG23 ' O ' ' A' ' 35' ' ' MET . 52.8 t -83.75 -63.34 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 36' ' ' LEU . 78.5 m -42.15 -29.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 108.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.436 ' N ' ' C ' ' A' ' 39' ' ' VAL . 11.8 m -66.32 -53.69 33.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 110.463 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.69 -52.08 14.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.485 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.3 mm? -57.18 -48.36 78.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.823 HD21 HD13 ' A' ' 50' ' ' ILE . 16.3 mt -59.49 -38.05 79.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -79.91 3.56 19.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.86 -57.49 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.496 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 3.1 m-20 156.7 -25.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.825 HG12 HG23 ' A' ' 53' ' ' VAL . 48.7 t -40.37 158.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -78.77 140.97 38.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.823 HD13 HD21 ' A' ' 44' ' ' LEU . 1.9 tp -69.09 -38.68 78.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.503 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.4 mptt -61.24 -38.19 85.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -78.46 -42.88 28.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.825 HG23 HG12 ' A' ' 48' ' ' VAL . 2.2 t -55.43 -22.36 11.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 36.1 mttt -80.26 -17.42 52.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -94.38 -16.41 23.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.679 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.7 OUTLIER -77.24 -50.82 12.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 17.5 ptt180 -45.5 -54.34 7.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.405 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.4 pt-20 -60.81 -57.16 13.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.405 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -48.2 -30.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.33 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 56' ' ' LEU . 58.5 t -76.39 -65.67 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.466 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -45.27 -41.1 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 9.3 t -60.08 -39.4 85.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.993 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.492 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -63.34 -13.62 41.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.552 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -100.08 -149.15 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.552 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.6 t0 175.28 51.57 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.821 HD21 HD12 ' A' ' 32' ' ' LEU . 1.6 mt -42.87 -41.78 3.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.419 ' CG ' ' OD1' ' A' ' 65' ' ' ASP . 0.2 OUTLIER -40.99 -36.46 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.426 ' O ' ' CG ' ' A' ' 69' ' ' MET . 2.5 mt-10 -117.2 75.88 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 110.29 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.426 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 11.8 mtt -159.88 103.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -81.64 -52.58 7.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 2.5 m 178.92 154.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.042 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 156.87 143.36 3.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.13 . . . . 0.0 111.027 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.72 -39.24 76.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' O ' ' N ' ' A' ' 77' ' ' LYS . 18.9 m-80 -47.46 -51.46 20.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.877 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.0 OUTLIER -39.06 -65.44 0.37 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.949 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -51.19 -37.33 45.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.3 OUTLIER -66.11 -71.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 14.7 ptm -48.11 -26.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.877 HD12 ' C ' ' A' ' 75' ' ' LYS . 10.7 mt -77.72 -40.32 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.464 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -64.46 -21.37 66.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -92.16 -47.07 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.567 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.16 -47.34 9.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.8 t -62.82 -48.6 87.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -54.76 -34.74 62.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.497 ' O ' ' CG2' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -61.3 -44.96 96.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -68.17 -8.91 42.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.756 HD22 ' CG2' ' A' ' 90' ' ' VAL . 72.5 mt -94.57 -89.8 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.576 HG23 ' C ' ' A' ' 87' ' ' LEU . 2.4 t 75.02 -0.15 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 19.5 mmtt -118.03 -35.78 3.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.756 ' CG2' HD22 ' A' ' 87' ' ' LEU . 17.8 t -68.16 -30.52 48.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.536 ' O ' HG12 ' A' ' 92' ' ' VAL . 20.1 tptt -99.56 82.17 2.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.723 HG22 ' H ' ' A' ' 93' ' ' TYR . 2.2 p 44.67 -169.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.723 ' H ' HG22 ' A' ' 92' ' ' VAL . 14.2 p90 -108.16 -34.9 6.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.482 ' N ' ' CD1' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 45.19 79.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.025 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 47.85 -148.61 3.69 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -177.0 3.18 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.517 1.798 . . . . 0.0 111.008 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 84.5 p -97.09 114.13 25.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.21 165.08 11.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 109.956 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.054 0 O-C-N 124.505 1.128 . . . . 0.0 110.985 -179.974 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -166.34 -60.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.773 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.2 m 63.05 114.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.028 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 145.25 156.1 6.72 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.478 1.111 . . . . 0.0 110.995 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.01 95.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 0.757 . . . . 0.0 109.958 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.94 -55.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.605 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 131.21 -97.06 0.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.567 1.167 . . . . 0.0 111.013 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.605 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 78.19 -70.43 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 0.805 . . . . 0.0 109.34 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -41.67 -29.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.16 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.421 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.11 -77.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.78 -25.76 1.66 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.1 -41.41 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 0.0 110.318 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.4 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.0 mtpt -58.27 -50.13 74.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.614 HD11 ' CD2' ' A' ' 43' ' ' LEU . 13.1 mt -68.35 -45.79 81.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -40.3 -58.42 1.52 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 110.419 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -39.58 61.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.962 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.644 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -61.3 -52.59 64.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.482 HD21 HG11 ' A' ' 83' ' ' VAL . 55.9 mt -65.69 -33.89 76.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.0 mmt180 -70.63 -33.96 71.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.14 -28.65 58.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.758 HD11 ' CE ' ' A' ' 35' ' ' MET . 11.1 mt -76.06 -50.84 13.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.86 -18.1 29.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 52.6 m-20 -98.01 -16.72 19.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -88.84 137.27 32.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -86.61 -32.04 20.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.447 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.474 ' O ' HG21 ' A' ' 31' ' ' VAL . 22.2 mm -105.48 126.3 60.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.56 HD11 ' HD3' ' A' ' 76' ' ' ARG . 3.5 mm -112.91 85.27 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.419 ' OD1' HG23 ' A' ' 31' ' ' VAL . 54.2 p30 -112.83 178.91 4.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.792 ' HG3' HD13 ' A' ' 66' ' ' LEU . 0.9 OUTLIER -48.83 -56.93 7.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' VAL . 0.8 OUTLIER -38.54 -59.26 0.94 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.712 ' CG1' HD22 ' A' ' 21' ' ' LEU . 71.7 t -39.62 -71.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.63 -64.15 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.3 t30 -41.34 -56.63 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -57.63 10.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.758 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -48.62 -49.91 35.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 110.978 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.403 HD11 ' HG3' ' A' ' 61' ' ' LYS . 17.0 mt -51.94 -23.43 4.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.31 -32.92 61.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 35' ' ' MET . 19.2 mm-40 -85.71 -25.6 26.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.423 HG13 HD13 ' A' ' 14' ' ' ILE . 79.4 t -84.32 -60.08 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.477 ' O ' HD12 ' A' ' 44' ' ' LEU . 13.6 p -44.74 -27.91 0.56 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.433 ' O ' ' N ' ' A' ' 45' ' ' GLU . 3.3 m -65.65 -58.04 6.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.16 -50.37 6.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.614 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.2 mm? -59.87 -51.88 67.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.477 HD12 ' O ' ' A' ' 40' ' ' CYS . 7.4 mt -56.81 -32.59 65.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 41' ' ' THR . 1.9 mt-10 -83.63 4.35 28.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.37 -51.93 3.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 2.5 m-20 156.74 -26.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.725 HG12 HG23 ' A' ' 53' ' ' VAL . 18.7 t -40.54 150.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.431 ' HB3' HD23 ' A' ' 52' ' ' LEU . 3.6 t-20 -76.4 138.92 40.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.595 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.5 tp -51.17 -41.39 23.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.595 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -62.84 -44.94 94.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.431 HD23 ' HB3' ' A' ' 49' ' ' ASN . 0.8 OUTLIER -58.24 -43.37 87.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -180.0 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.725 HG23 HG12 ' A' ' 48' ' ' VAL . 11.3 t -67.59 -19.63 25.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -76.15 -25.23 55.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.4 mm100 -94.17 -15.3 24.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.415 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -75.15 -65.4 0.89 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 109.264 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -37.93 -59.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 58' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.3 -53.76 20.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -56.27 -39.27 72.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 34.6 t -65.3 -61.25 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.403 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.4 mtmt -44.56 -41.7 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 8.8 t -61.08 -47.67 85.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.61 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -52.1 -24.89 7.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.763 ' N ' HD13 ' A' ' 64' ' ' ILE . 1.0 OUTLIER -90.91 -144.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.534 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER 173.35 92.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.792 HD13 ' HG3' ' A' ' 29' ' ' GLU . 5.1 mt -75.6 -50.38 15.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -42.84 -46.61 5.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -68.74 -138.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.7 mtt 68.75 111.98 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -116.09 -37.25 3.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 2.5 m 178.41 163.44 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.101 . . . . 0.0 110.033 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 98.29 137.49 9.75 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.54 1.15 . . . . 0.0 110.978 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.78 HD12 HH12 ' A' ' 76' ' ' ARG . 0.7 OUTLIER -89.51 53.91 2.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 0.776 . . . . 0.0 109.288 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 77' ' ' LYS . 36.2 t-20 -97.14 -35.8 10.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.509 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.0 OUTLIER -40.92 -52.5 3.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.78 HH12 HD12 ' A' ' 73' ' ' LEU . 3.7 mtm-85 -53.65 -41.59 66.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 74' ' ' ASN . 14.7 mmmt -63.26 -71.55 0.16 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.472 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 13.6 ptm -49.09 -24.44 1.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.509 HD12 ' C ' ' A' ' 75' ' ' LYS . 29.0 mt -74.9 -59.26 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -46.18 -26.14 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.259 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.435 ' O ' ' N ' ' A' ' 85' ' ' LYS . 1.0 OUTLIER -92.98 -50.9 5.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.618 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -47.89 -45.11 30.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.482 HG11 HD21 ' A' ' 18' ' ' LEU . 57.7 t -63.85 -66.58 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.919 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.2 m-85 -51.72 -20.32 2.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.547 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -75.37 -70.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 59.4 mm-40 -38.77 -29.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.342 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.919 HD12 ' HA ' ' A' ' 84' ' ' PHE . 98.3 mt -58.56 -80.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.547 HG23 ' O ' ' A' ' 85' ' ' LYS . 10.1 t 73.94 0.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -141.29 29.29 1.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.634 HG21 HD22 ' A' ' 87' ' ' LEU . 17.7 t -138.26 155.11 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.6 tptt 66.55 -84.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.402 HG22 ' CD1' ' A' ' 93' ' ' TYR . 1.2 p -105.51 138.17 31.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.423 ' CG ' ' N ' ' A' ' 94' ' ' SER . 24.7 p90 -42.66 -37.13 1.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.982 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.423 ' N ' ' CG ' ' A' ' 93' ' ' TYR . 47.4 t -174.18 -47.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.972 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 49.73 -149.47 5.4 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -174.79 2.06 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.529 1.805 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -167.86 -58.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.006 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.04 125.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.994 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 O-C-N 124.513 1.133 . . . . 0.0 111.014 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.958 -0.857 . . . . 0.0 110.958 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 64.3 p -59.82 164.62 3.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 110.057 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.7 t 49.92 84.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 110.01 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 135.47 -162.14 24.82 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.47 1.106 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -177.72 108.89 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 0.755 . . . . 0.0 109.961 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.3 t 178.16 134.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.626 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . -74.16 -97.66 0.1 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.446 1.091 . . . . 0.0 111.037 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.626 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 79.9 -76.32 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 0.783 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 -47.61 -32.96 6.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 109.245 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.487 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.2 mt -52.7 -76.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.78 -25.79 3.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.94 -37.79 86.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 0.772 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -62.12 -49.44 75.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.833 HD13 HD11 ' A' ' 87' ' ' LEU . 36.7 mt -70.98 -45.13 74.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.5 m -40.85 -42.21 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.56 -43.68 84.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -51.55 -60.67 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.774 HD21 HG11 ' A' ' 83' ' ' VAL . 71.3 mt -52.78 -37.71 60.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.43 -46.59 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 13.9 t -45.95 -34.72 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.968 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.798 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.7 mt -71.7 -59.97 2.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.2 t -46.92 -27.8 1.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.033 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 37.5 m-80 -110.62 41.11 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.35 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -115.66 145.92 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.5 m -93.2 -43.78 8.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 24.1 mm -105.79 123.07 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.77 92.95 2.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.123 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.545 ' OD1' HG23 ' A' ' 31' ' ' VAL . 27.9 p30 -131.75 169.94 15.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 30' ' ' GLU . 11.1 tt0 -45.05 -53.05 8.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -37.8 -57.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.41 1.069 . . . . 0.0 110.275 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.545 HG23 ' OD1' ' A' ' 28' ' ' ASN . 69.9 t -40.1 -71.04 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.592 HD12 HD21 ' A' ' 66' ' ' LEU . 0.6 OUTLIER -44.72 -63.94 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -41.14 -52.99 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.331 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -58.8 -58.4 8.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.798 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -42.78 -49.25 5.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.992 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.832 HD11 ' HG3' ' A' ' 61' ' ' LYS . 21.8 mt -49.68 -37.63 29.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -61.13 -30.61 70.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 15.7 mm-40 -87.35 -27.18 22.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.247 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 61.2 t -81.6 -61.16 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.464 ' HB2' HG13 ' A' ' 53' ' ' VAL . 14.5 p -41.79 -40.14 1.96 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.441 HG22 ' CD ' ' A' ' 45' ' ' GLU . 15.9 m -53.8 -55.17 28.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.448 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.463 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.63 -51.06 9.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.488 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.67 -44.44 90.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.09 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.411 HD11 HG11 ' A' ' 53' ' ' VAL . 8.2 mt -64.46 -31.79 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.441 ' CD ' HG22 ' A' ' 41' ' ' THR . 68.6 mt-10 -79.72 4.19 17.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.97 -83.6 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 1.8 m-20 167.17 42.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.776 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.9 m -96.69 -174.26 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.429 ' O ' ' N ' ' A' ' 52' ' ' LEU . 6.9 t-20 -101.28 124.02 46.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.517 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.18 -55.13 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.372 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.517 ' N ' HG23 ' A' ' 50' ' ' ILE . 10.2 mmtm -46.89 -48.94 21.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 49' ' ' ASN . 1.0 OUTLIER -61.61 -38.66 88.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.339 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.776 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.9 t -65.33 -25.27 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -86.03 -29.15 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -83.62 -14.07 52.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.176 . . . . 0.0 110.327 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.592 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -84.53 -58.86 2.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.592 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.2 ptp180 -39.19 -50.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 8.6 pt-20 -64.66 -56.42 13.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.3 -42.88 15.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.425 ' O ' ' HB3' ' A' ' 63' ' ' ALA . 3.1 t -59.07 -63.49 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.832 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.2 mtmp? -49.86 -38.8 36.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.78 -29.67 70.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.986 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.572 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.49 -14.91 62.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.625 HG23 ' CE ' ' A' ' 78' ' ' MET . 1.4 mm -108.5 -147.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.527 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.4 t0 170.81 92.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.592 HD21 HD12 ' A' ' 32' ' ' LEU . 0.6 OUTLIER -87.08 -49.27 7.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -44.88 -41.98 7.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -80.77 -142.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.316 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.443 ' CE ' ' HG3' ' A' ' 75' ' ' LYS . 3.9 mtt 61.87 106.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.407 ' O ' ' CB ' ' A' ' 71' ' ' SER . . . -49.71 -39.78 38.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.407 ' CB ' ' O ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER 166.35 159.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.022 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 126.51 142.15 5.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.7 mt -92.07 50.72 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 0.762 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -96.98 -15.87 20.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.249 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.538 ' C ' HD12 ' A' ' 79' ' ' ILE . 5.1 mppt? -47.31 -66.57 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.89 -36.14 26.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 4.1 mtpt -65.08 -70.73 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.625 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.9 ptm -56.16 -21.75 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 111.017 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.538 HD12 ' C ' ' A' ' 75' ' ' LYS . 40.9 mt -74.38 -47.63 39.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -49.63 -25.96 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -92.93 -54.05 3.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.604 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -43.78 -59.14 2.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.774 HG11 HD21 ' A' ' 18' ' ' LEU . 76.2 t -42.08 -70.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.751 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.8 OUTLIER -43.04 -44.75 4.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 111.023 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.414 ' O ' ' N ' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -48.73 -68.35 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 89' ' ' LYS . 72.6 mm-40 -42.71 -48.16 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.833 HD11 HD13 ' A' ' 14' ' ' ILE . 0.4 OUTLIER -51.31 -42.44 61.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.751 HG23 ' O ' ' A' ' 84' ' ' PHE . 29.2 t -59.06 -20.65 17.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -109.96 57.04 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 85.9 t -131.16 157.25 43.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.35 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.415 ' C ' HG12 ' A' ' 92' ' ' VAL . 20.6 mttm 57.7 -179.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.78 HG22 ' CE1' ' A' ' 93' ' ' TYR . 7.6 p 41.44 62.68 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.78 ' CE1' HG22 ' A' ' 92' ' ' VAL . 44.6 p90 38.11 -158.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.446 1.091 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.442 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 89.0 p -162.4 124.26 2.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.998 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 43.15 -145.45 1.12 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.499 1.124 . . . . 0.0 111.048 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 97.62 1.09 Allowed 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.486 1.782 . . . . 0.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 64.0 p -145.22 148.04 33.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 73.83 -58.37 0.59 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.5 1.125 . . . . 0.0 111.033 179.98 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 45.0 t -127.22 85.15 2.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 0.0 109.977 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 72.9 m -112.0 130.65 55.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.026 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -102.86 104.71 2.61 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 70.8 m -127.53 -53.49 1.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 0.77 . . . . 0.0 110.026 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 41.3 t 51.06 99.14 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.641 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 120.86 130.34 3.85 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.531 1.144 . . . . 0.0 110.979 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.641 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.26 -64.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 0.787 . . . . 0.0 109.333 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -63.15 -28.53 70.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.1 mt -54.98 -73.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.98 -29.09 1.99 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -54.46 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.234 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.487 ' HE3' HD23 ' A' ' 10' ' ' LEU . 5.0 mttm -46.99 -39.62 12.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.501 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 23.5 mt -77.29 -43.53 30.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 84.3 m -42.51 -56.0 3.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 0.0 110.398 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.43 -35.38 72.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.562 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -62.93 -53.85 47.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.9 mt -66.2 -36.55 83.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -70.04 -27.22 64.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.107 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.35 -36.25 77.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.844 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.5 mt -67.78 -52.15 40.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.251 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.3 -27.33 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.5 m-20 -104.83 24.27 12.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -112.09 152.03 28.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.269 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -113.52 -30.36 6.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 27' ' ' ILE . 4.0 mp -69.27 -69.72 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.422 HG22 ' HE2' ' A' ' 75' ' ' LYS . 3.0 mm 56.19 106.13 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.403 ' OD1' ' C ' ' A' ' 28' ' ' ASN . 56.0 p30 -165.52 -169.05 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.462 ' HA ' HD13 ' A' ' 66' ' ' LEU . 7.8 tt0 -59.62 -39.69 85.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -58.16 -50.62 72.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 110.28 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.658 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.5 t -49.8 -71.1 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.334 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.762 HD11 HG13 ' A' ' 64' ' ' ILE . 1.3 tt -40.55 -46.59 2.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -61.13 -49.4 77.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -64.69 -68.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.844 ' CE ' HD11 ' A' ' 21' ' ' LEU . 5.2 tmm? -39.62 -36.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.501 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -55.84 -51.03 68.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.0 OUTLIER -49.74 -32.31 13.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 33.5 mm-40 -77.99 -27.86 49.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 110.29 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.437 ' N ' ' O ' ' A' ' 36' ' ' LEU . 95.8 t -83.63 -59.36 2.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.47 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.7 p -42.35 -39.47 2.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.947 HG22 ' OE1' ' A' ' 45' ' ' GLU . 3.0 m -51.06 -55.9 15.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.433 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.428 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.38 -47.51 13.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.595 ' O ' HG22 ' A' ' 48' ' ' VAL . 1.2 mm? -61.38 -35.44 77.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.48 HD12 ' HA ' ' A' ' 41' ' ' THR . 11.1 mt -75.04 -32.46 61.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.947 ' OE1' HG22 ' A' ' 41' ' ' THR . 31.4 mt-10 -81.73 5.15 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -93.96 -82.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 171.63 40.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.7 ' CG2' HG23 ' A' ' 53' ' ' VAL . 5.2 m -108.39 175.79 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -86.68 147.34 25.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.641 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.7 tp -60.86 -40.37 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.641 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -64.61 -45.58 86.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.242 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 82.5 mt -55.86 -51.13 68.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.7 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.9 t -55.59 -18.73 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.414 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 3.4 tttt -85.3 -18.64 33.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' LEU . 19.9 mt-30 -92.02 -14.2 29.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.768 HD12 ' HG3' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -81.58 -45.03 16.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.414 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 15.3 ptp180 -55.51 -52.75 62.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.463 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -54.6 -54.11 45.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.463 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -57.4 -23.81 51.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.501 HG11 HD21 ' A' ' 36' ' ' LEU . 3.9 t -84.26 -66.9 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.462 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 13.7 mtmt -48.26 -46.46 35.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 7.9 t -56.18 -28.28 57.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.014 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.635 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.18 -16.17 59.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.762 HG13 HD11 ' A' ' 32' ' ' LEU . 1.1 mm -105.86 -157.37 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.614 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.3 OUTLIER -175.56 -54.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.462 HD13 ' HA ' ' A' ' 29' ' ' GLU . 0.6 OUTLIER 70.02 -60.96 0.47 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.16 -30.79 0.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -103.88 74.24 1.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 10.2 mmt -137.85 -114.34 0.16 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 43.78 72.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 174.35 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.027 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -155.38 121.16 1.07 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.486 1.117 . . . . 0.0 110.952 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.3 mt -80.98 60.8 4.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.792 . . . . 0.0 109.264 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.453 ' O ' ' N ' ' A' ' 77' ' ' LYS . 0.9 OUTLIER -96.93 -5.09 38.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.445 ' HA ' ' CG ' ' A' ' 78' ' ' MET . 5.7 mtpt -40.18 -64.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.2 mtt180 -47.79 -34.47 8.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.351 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 74' ' ' ASN . 2.7 ttmm -74.08 -67.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.613 ' HE1' HG23 ' A' ' 64' ' ' ILE . 8.4 ptm -54.14 -18.45 3.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.44 ' N ' ' O ' ' A' ' 75' ' ' LYS . 73.3 mt -85.77 -50.14 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -53.91 -22.62 10.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.327 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -93.03 -61.67 1.53 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.606 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.38 -51.05 3.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.409 HG23 ' O ' ' A' ' 79' ' ' ILE . 69.1 t -51.73 -70.0 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -51.4 -27.75 10.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.06 -23.14 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.768 ' HG3' HD12 ' A' ' 56' ' ' LEU . 12.7 tp10 -90.03 -15.79 31.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.488 HD11 ' CD1' ' A' ' 14' ' ' ILE . 3.9 mt -80.88 -17.87 49.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 26.8 m -98.76 -33.23 4.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -90.15 76.08 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.421 1.076 . . . . 0.0 109.26 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 1.6 m -140.8 178.33 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.2 mttt -80.72 103.03 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER 61.66 145.0 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -61.66 -174.3 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 111.03 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -142.19 90.18 2.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 68.65 155.08 0.74 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.431 1.082 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 117.43 4.89 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.501 1.79 . . . . 0.0 111.035 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 2.7 m -48.42 101.36 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.041 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 37.0 t 64.13 99.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.05 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 O-C-N 124.53 1.144 . . . . 0.0 110.966 -179.997 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 t 47.45 81.9 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 0.737 . . . . 0.0 110.002 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 176.62 167.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -41.7 164.09 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.0 t 179.45 76.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.978 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 t -70.08 82.45 0.51 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.44 72.11 0.23 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.52 1.138 . . . . 0.0 111.033 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -44.63 -67.85 0.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.405 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER -71.41 -46.5 60.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.81 HD11 ' HB2' ' A' ' 46' ' ' ALA . 3.3 mm? -42.59 -80.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -44.98 -29.61 2.18 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.66 -39.54 76.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.574 0.808 . . . . 0.0 110.324 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 mttp -64.05 -51.89 61.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 HD11 ' A' ' 87' ' ' LEU . 52.6 mt -68.27 -42.82 84.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.497 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.0 OUTLIER -38.82 -54.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.423 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -62.65 -44.55 95.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.982 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -47.83 -71.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.652 HD21 HG11 ' A' ' 83' ' ' VAL . 53.9 mt -49.58 -25.93 3.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.447 ' CB ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -65.84 -44.11 86.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.85 -41.72 7.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.005 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.678 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.9 mt -62.66 -56.99 12.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.3 t -50.68 -24.02 3.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.093 . . . . 0.0 109.998 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 64.6 m-20 -121.52 44.29 2.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.46 158.97 18.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -118.2 -38.21 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.352 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.448 HG22 ' ND2' ' A' ' 28' ' ' ASN . 38.4 mm -75.78 -69.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.4 mm 63.24 96.94 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.448 ' ND2' HG22 ' A' ' 26' ' ' ILE . 1.9 p30 -165.41 174.77 9.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.444 ' HG3' HD13 ' A' ' 66' ' ' LEU . 6.7 tt0 -38.24 -34.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.582 1.176 . . . . 0.0 110.314 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 1.0 OUTLIER -61.39 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.663 ' CG1' HD22 ' A' ' 21' ' ' LEU . 87.3 t -40.01 -52.98 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.895 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -57.66 -44.34 85.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 93.5 m-20 -62.35 -57.77 10.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.6 -62.28 1.84 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.678 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.5 tmm? -45.13 -48.97 12.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.495 HD11 ' HG3' ' A' ' 61' ' ' LYS . 6.8 mt -42.92 -55.02 3.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -55.01 12.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -51.09 -37.3 44.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 48.8 t -76.48 -65.15 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 55.8 m -41.55 -36.02 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 108.358 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.581 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.4 m -56.18 -54.72 41.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.91 -48.07 16.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.652 ' HB3' HG11 ' A' ' 48' ' ' VAL . 1.1 mm? -60.67 -52.42 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.273 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 17.0 mt -56.55 -38.0 71.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.581 ' OE1' HG22 ' A' ' 41' ' ' THR . 62.0 mt-10 -77.36 1.08 20.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.81 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -98.78 -72.24 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 9.3 m-20 165.49 71.45 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.795 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -143.9 163.6 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.453 ' N ' HG22 ' A' ' 48' ' ' VAL . 47.9 t30 -79.89 156.54 27.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.425 HG22 ' H ' ' A' ' 50' ' ' ILE . 2.0 tp -84.06 -40.02 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.423 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 7.9 mmtp -59.95 -37.07 78.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.813 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -80.6 -46.18 16.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.795 HG23 HG22 ' A' ' 48' ' ' VAL . 2.2 t -54.34 -22.01 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.6 -24.67 38.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.408 ' O ' ' HG3' ' A' ' 58' ' ' GLU . 0.0 OUTLIER -87.3 -12.55 46.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.628 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -78.85 -55.74 4.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.628 ' N ' HD23 ' A' ' 56' ' ' LEU . 14.6 ptp180 -46.05 -53.66 9.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.408 ' HG3' ' O ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -54.5 -47.27 73.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.339 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 -63.85 -20.98 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.614 HG23 ' O ' ' A' ' 56' ' ' LEU . 69.6 t -86.95 -42.57 15.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.495 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -64.22 -21.58 66.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -31.53 62.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.49 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.31 -13.99 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.584 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -102.86 -152.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.087 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.584 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t70 177.22 84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.895 HD21 HD12 ' A' ' 32' ' ' LEU . 0.6 OUTLIER -80.73 -21.56 41.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.494 ' CG ' ' OD1' ' A' ' 65' ' ' ASP . 11.4 pt-20 -53.26 -45.31 68.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -133.27 90.59 2.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.1 ptp -143.06 97.78 3.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -116.29 -109.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.262 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.84 165.18 0.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.947 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . 98.71 -38.47 3.09 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 72' ' ' GLY . 0.7 OUTLIER 38.78 30.89 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 0.77 . . . . 0.0 109.307 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 72' ' ' GLY . 1.2 m-80 -97.17 -13.22 22.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.448 ' O ' ' CG1' ' A' ' 79' ' ' ILE . 1.1 pttt -40.12 -55.58 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.341 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.404 ' HG3' ' N ' ' A' ' 77' ' ' LYS . 27.4 ptt180 -57.33 -41.41 79.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.283 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 74' ' ' ASN . 23.3 mmtt -60.12 -71.48 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 10.5 ptm -50.79 -26.05 5.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.621 ' O ' HG23 ' A' ' 83' ' ' VAL . 13.5 mt -68.68 -35.91 72.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -64.49 -26.28 68.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.172 . . . . 0.0 110.302 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -92.64 -54.53 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.87 -53.13 3.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.652 HG11 HD21 ' A' ' 18' ' ' LEU . 76.3 t -49.06 -69.91 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -49.36 -42.06 40.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.983 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.66 -38.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.853 ' O ' HG23 ' A' ' 90' ' ' VAL . 45.2 mm-40 -84.31 -47.65 10.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.565 HD11 HD13 ' A' ' 14' ' ' ILE . 56.4 mt -44.04 -48.84 8.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.424 HG23 ' N ' ' A' ' 89' ' ' LYS . 33.1 m -65.99 -46.9 86.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.424 ' N ' HG23 ' A' ' 88' ' ' VAL . 0.0 OUTLIER -77.55 61.41 2.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.343 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.853 HG23 ' O ' ' A' ' 86' ' ' GLU . 49.4 t -135.08 -57.73 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.11 -57.22 6.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 34.8 m -43.11 159.26 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.42 ' CE2' ' HA2' ' A' ' 95' ' ' GLY . 6.5 p90 -41.41 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 111.024 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 27.1 p -42.69 -90.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.011 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' GLY . . . . . 0.42 ' HA2' ' CE2' ' A' ' 93' ' ' TYR . . . 162.19 171.17 27.97 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 110.981 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 96' ' ' PRO . . . . . 0.457 ' O ' ' CB ' ' A' ' 97' ' ' SER . 18.3 Cg_endo -74.97 59.31 5.13 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.988 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 97' ' ' SER . . . . . 0.457 ' CB ' ' O ' ' A' ' 96' ' ' PRO . 0.9 OUTLIER 81.86 103.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.02 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 14.9 t -73.08 81.45 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 O-C-N 124.439 1.087 . . . . 0.0 110.98 -179.962 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.22 133.94 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 0.769 . . . . 0.0 109.988 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m 171.26 116.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.032 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.52 138.83 3.13 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.7 159.66 4.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 0.0 110.035 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 71.43 -63.14 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.017 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.59 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 176.25 -102.12 0.17 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.496 1.122 . . . . 0.0 111.029 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 77.37 -77.41 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 0.751 . . . . 0.0 109.334 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.79 -30.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.7 mt -59.09 -68.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.424 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -52.8 -19.58 6.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.57 -37.55 62.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 110.335 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.4 -34.89 78.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.471 HG13 ' CB ' ' A' ' 42' ' ' ALA . 6.0 mt -84.63 -46.69 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.5 m -44.78 -35.65 2.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.399 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.44 -40.11 62.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.004 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.452 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -56.62 -64.32 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.645 HD13 ' HA ' ' A' ' 80' ' ' GLN . 64.3 mt -54.11 -20.64 6.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.13 -47.81 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.336 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 9.2 t -47.13 -37.68 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 110.0 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.9 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.7 mt -66.13 -55.82 14.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -24.36 1.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.002 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.2 m-80 -118.91 40.8 3.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 20' ' ' SER . . . -127.12 132.98 50.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -101.45 -14.61 17.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CG2' ' ND2' ' A' ' 28' ' ' ASN . 44.8 mm -76.51 -73.88 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.486 ' H ' HG21 ' A' ' 31' ' ' VAL . 2.9 mm 59.11 97.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.67 ' OD1' HG23 ' A' ' 31' ' ' VAL . 12.5 p30 -162.04 -179.07 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.937 ' HG3' HD13 ' A' ' 66' ' ' LEU . 16.5 tt0 -50.34 -29.59 10.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.127 . . . . 0.0 110.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.12 -63.11 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.67 HG23 ' OD1' ' A' ' 28' ' ' ASN . 60.4 t -40.36 -55.26 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.706 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -55.39 -49.33 72.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ASN . . . . . 0.42 ' ND2' ' O ' ' A' ' 29' ' ' GLU . 94.2 m-20 -55.56 -58.54 7.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.248 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.94 -62.48 1.67 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.9 ' CE ' HD11 ' A' ' 21' ' ' LEU . 1.0 OUTLIER -44.45 -46.22 9.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.691 HD11 ' HG3' ' A' ' 61' ' ' LYS . 9.0 mt -48.87 -55.49 11.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.09 -48.24 8.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.5 mm-40 -63.91 -34.31 77.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 35' ' ' MET . 45.7 t -74.37 -68.08 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.242 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 36' ' ' LEU . 13.7 p -42.31 -36.12 1.17 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 108.27 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 45' ' ' GLU . 2.2 m -56.67 -49.25 75.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.71 -47.38 30.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.342 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.569 ' O ' HG13 ' A' ' 48' ' ' VAL . 1.3 mm? -65.04 -53.77 40.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.77 -27.32 40.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' THR . 2.6 mt-10 -77.74 -0.39 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.401 ' HB3' HG13 ' A' ' 48' ' ' VAL . . . -105.39 10.6 33.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 61.59 42.01 11.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.601 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.7 m -85.38 -163.25 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.488 ' N ' HG23 ' A' ' 48' ' ' VAL . 5.4 t-20 -109.12 118.85 37.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.543 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -46.51 -56.18 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.543 ' N ' HG23 ' A' ' 50' ' ' ILE . 2.6 mmtp -40.5 -51.65 2.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -63.84 -49.72 71.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.601 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.4 t -51.0 -27.4 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.25 -38.99 60.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.401 ' O ' ' OE2' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.99 -13.67 60.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 110.312 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.557 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.43 -66.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.557 ' N ' HD23 ' A' ' 56' ' ' LEU . 2.9 ptt85 -40.59 -55.54 2.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.277 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -52.88 -52.39 57.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 3.2 m-20 -56.38 -33.22 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.543 HG11 HG22 ' A' ' 83' ' ' VAL . 20.5 t -73.28 -64.36 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.691 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -48.43 -41.67 30.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -53.3 -40.7 64.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.99 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -64.24 -13.25 48.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.62 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.0 -155.07 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.62 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER 175.38 105.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 109.32 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.937 HD13 ' HG3' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -85.68 -32.82 21.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -38.31 -49.67 1.42 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -131.25 82.48 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.501 ' CE ' ' HB3' ' A' ' 75' ' ' LYS . 0.0 OUTLIER -94.43 -10.46 32.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.999 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 63.42 -79.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 69' ' ' MET . 0.6 OUTLIER -122.47 -85.02 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 110.04 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 128.93 77.61 0.2 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.498 HD23 ' HA ' ' A' ' 73' ' ' LEU . 8.9 mt -122.47 -58.45 1.69 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 0.781 . . . . 0.0 109.255 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -86.88 -23.57 25.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.501 ' HB3' ' CE ' ' A' ' 69' ' ' MET . 0.0 OUTLIER -44.92 -66.1 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.421 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 6.6 ptt180 -49.94 -29.86 9.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.421 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.1 OUTLIER -72.26 -69.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 9.9 ptm -51.79 -25.97 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.593 HD11 HG21 ' A' ' 64' ' ' ILE . 24.6 mt -73.18 -23.3 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.645 ' HA ' HD13 ' A' ' 18' ' ' LEU . 3.4 pt20 -71.68 -26.68 62.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -42.15 9.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.562 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.28 -63.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.543 HG22 HG11 ' A' ' 60' ' ' VAL . 48.1 t -51.69 -58.62 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.842 ' O ' HG23 ' A' ' 88' ' ' VAL . 1.0 OUTLIER -46.23 -47.35 17.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 110.991 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.427 ' O ' ' N ' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -54.54 -65.7 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.843 ' O ' HG22 ' A' ' 90' ' ' VAL . 6.6 mm-40 -39.36 -49.49 2.0 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 0.2 OUTLIER -56.27 -47.57 78.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.258 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.842 HG23 ' O ' ' A' ' 84' ' ' PHE . 61.9 t -53.66 -62.28 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 25.3 mtmt -43.18 -65.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.098 . . . . 0.0 109.278 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.843 HG22 ' O ' ' A' ' 86' ' ' GLU . 28.1 m -67.32 -168.76 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.4 tttm 71.87 -60.4 0.52 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.692 ' O ' HG13 ' A' ' 92' ' ' VAL . 2.4 p -89.77 42.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.34 165.99 8.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.954 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.98 34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.009 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -89.63 -85.92 1.31 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 127.36 10.66 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.478 1.778 . . . . 0.0 111.023 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.0 t -158.68 -63.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.959 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 4.5 m 62.62 167.41 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.027 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 179.989 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m -162.03 164.74 28.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 110.012 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.1 t -156.18 114.86 3.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.045 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.22 -124.96 0.97 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.9 t -172.3 71.82 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 0.758 . . . . 0.0 109.967 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 29.5 t -174.04 -60.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 126.07 89.37 0.74 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.507 1.13 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.2 -51.31 47.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 0.747 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.93 -39.05 83.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.499 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.9 mt -52.65 -74.39 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -45.12 -25.16 0.99 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.5 1.125 . . . . 0.0 111.055 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.84 -51.22 60.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 0.78 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.34 -55.72 19.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.5 HD11 ' CD2' ' A' ' 43' ' ' LEU . 15.9 mt -63.48 -49.83 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.49 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -38.5 -54.98 1.46 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.401 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.57 -40.45 91.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.968 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -54.34 -63.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.564 HD13 ' HG2' ' A' ' 80' ' ' GLN . 46.1 mt -51.11 -51.72 50.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.7 mmt180 -56.46 -28.1 58.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.94 -25.18 64.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.048 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.751 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.7 mt -84.86 -61.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.7 t -44.52 -30.25 0.85 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.966 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 53.2 m-20 -80.89 -41.99 22.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -57.01 173.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -128.72 -43.65 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.382 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -58.55 -64.98 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.449 HG22 ' HE2' ' A' ' 75' ' ' LYS . 5.7 mm 60.89 92.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.518 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.7 p30 -143.33 -165.1 2.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.8 tt0 -55.05 -60.07 3.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -39.62 -59.54 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.628 ' CG1' HD22 ' A' ' 21' ' ' LEU . 67.2 t -39.37 -70.83 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.341 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.46 HD13 HD11 ' A' ' 66' ' ' LEU . 0.2 OUTLIER -44.65 -64.38 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -41.45 -53.92 3.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.15 -56.22 24.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.751 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -47.45 -48.62 26.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 61' ' ' LYS . 18.2 mt -52.23 -30.32 26.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -28.03 63.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 35' ' ' MET . 8.6 mm-40 -90.99 -21.51 21.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.468 HG23 ' O ' ' A' ' 35' ' ' MET . 61.4 t -90.26 -58.99 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.2 p -42.1 -38.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 108.317 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.897 HG22 ' OE1' ' A' ' 45' ' ' GLU . 2.2 m -58.61 -55.49 34.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.403 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.81 -49.8 5.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.5 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -60.6 -40.05 90.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.645 HD12 ' HA ' ' A' ' 41' ' ' THR . 4.3 mt -70.11 -27.26 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.897 ' OE1' HG22 ' A' ' 41' ' ' THR . 18.8 mt-10 -84.04 4.83 28.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -99.26 -86.5 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.2 t0 175.49 39.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.733 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.0 m -96.01 -174.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.453 ' HB3' HD23 ' A' ' 52' ' ' LEU . 4.1 t-20 -100.65 137.41 39.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.527 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.5 tp -50.22 -43.09 21.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.527 ' CD ' HG23 ' A' ' 50' ' ' ILE . 2.0 mptt -63.37 -45.31 91.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.453 HD23 ' HB3' ' A' ' 49' ' ' ASN . 1.2 mm? -56.7 -43.25 80.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.108 . . . . 0.0 109.231 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.733 HG23 ' CG2' ' A' ' 48' ' ' VAL . 15.3 t -68.36 -21.29 26.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -78.89 -41.31 30.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.453 ' HA ' ' CG ' ' A' ' 58' ' ' GLU . 6.5 mm100 -78.76 -14.86 59.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.39 -66.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.401 ' CG ' ' H ' ' A' ' 58' ' ' GLU . 1.4 ptt180 -39.89 -59.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.304 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.453 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -49.93 -52.05 36.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -55.37 -39.72 70.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.896 HG23 ' OE1' ' A' ' 86' ' ' GLU . 24.5 t -68.86 -43.95 82.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.489 ' HG2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -64.68 -27.05 68.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.336 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.52 -17.89 46.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.999 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -74.85 -16.61 60.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 0.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.547 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.6 mm -99.44 -147.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.547 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.9 t0 176.33 54.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.46 HD11 HD13 ' A' ' 32' ' ' LEU . 0.8 OUTLIER -63.28 -35.38 80.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 109.259 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -50.58 -38.39 45.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.464 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -140.43 64.82 1.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.333 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -102.09 -6.71 22.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 111.02 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.425 ' HB3' ' O ' ' A' ' 69' ' ' MET . . . 67.38 -71.29 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' LEU . 4.1 m -143.67 -58.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.49 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . 62.32 -77.95 0.02 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.536 1.147 . . . . 0.0 110.976 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.5 OUTLIER 64.17 -74.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 0.785 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 72' ' ' GLY . 2.6 m120 -68.19 -8.69 41.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.449 ' HE2' HG22 ' A' ' 27' ' ' ILE . 0.0 OUTLIER -39.74 -30.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.453 ' N ' ' C ' ' A' ' 74' ' ' ASN . 5.6 ptt180 -46.5 -26.09 0.8 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.428 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.0 OUTLIER -70.83 -65.65 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 5.5 ptm -58.73 -20.96 53.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.517 HG12 HD12 ' A' ' 64' ' ' ILE . 22.0 mt -75.89 -43.4 39.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.564 ' HG2' HD13 ' A' ' 18' ' ' LEU . 0.4 OUTLIER -50.84 -24.73 3.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -92.94 -48.07 6.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.604 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.36 -36.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.6 t -68.88 -70.17 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.67 -36.68 7.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.25 -29.59 33.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.896 ' OE1' HG23 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -90.26 -26.54 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 44.0 mt -72.79 -44.03 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.504 HG22 HG23 ' A' ' 92' ' ' VAL . 3.3 p -61.44 -28.4 43.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.404 ' O ' ' C ' ' A' ' 90' ' ' VAL . 1.7 mttp -72.44 -73.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.705 HG22 ' O ' ' A' ' 86' ' ' GLU . 3.7 m -40.18 -61.61 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' LYS . . . . . 0.661 ' H ' HG23 ' A' ' 90' ' ' VAL . 2.0 mptt -132.23 120.23 21.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.345 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.643 HG11 ' O ' ' A' ' 95' ' ' GLY . 0.7 OUTLIER -87.15 144.24 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 179.982 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.439 ' CD1' ' N ' ' A' ' 94' ' ' SER . 10.8 p90 -52.06 -38.65 57.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.439 ' N ' ' CD1' ' A' ' 93' ' ' TYR . 8.5 t -176.39 -66.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.008 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 95' ' ' GLY . . . . . 0.643 ' O ' HG11 ' A' ' 92' ' ' VAL . . . -39.93 156.58 0.03 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.531 1.145 . . . . 0.0 110.979 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 96' ' ' PRO . . . . . 0.419 ' O ' ' N ' ' A' ' 98' ' ' SER . 18.2 Cg_endo -74.98 72.76 4.53 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.501 1.79 . . . . 0.0 110.962 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 69.45 -61.91 0.43 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.029 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 98' ' ' SER . . . . . 0.419 ' N ' ' O ' ' A' ' 96' ' ' PRO . 0.1 OUTLIER -41.32 152.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.995 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 38.4 m 65.88 161.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 0.745 . . . . 0.0 109.961 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -139.1 142.78 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.004 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.24 145.28 1.24 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.9 p -171.48 87.01 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 0.781 . . . . 0.0 109.989 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 95.7 p -139.59 87.89 2.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.002 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.09 76.55 0.41 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.67 -63.45 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 0.767 . . . . 0.0 109.274 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LYS . 26.1 t0 -72.87 -52.13 15.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.777 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.63 -71.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.72 -34.12 6.78 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.36 -32.01 66.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.786 . . . . 0.0 110.301 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' LEU . 10.2 mttt -69.59 -44.56 70.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 18.1 mt -75.4 -44.25 42.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.8 m -42.03 -33.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 27.2 t -73.35 -49.07 29.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.043 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -48.5 -70.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 72.0 mt -43.18 -39.93 3.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.74 -47.2 70.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 110.325 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.6 t -46.88 -34.71 5.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.927 HD11 ' CE ' ' A' ' 35' ' ' MET . 9.0 mt -72.5 -55.58 6.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 5.7 t -49.53 -23.31 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 69.8 m-20 -118.34 43.77 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -116.86 151.96 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.1 m -101.52 -39.4 7.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 110.421 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.74 ' O ' HG21 ' A' ' 31' ' ' VAL . 15.0 mm -109.58 117.48 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.3 mm -102.79 91.57 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.4 ' C ' ' OD1' ' A' ' 28' ' ' ASN . 39.9 p30 -129.79 -175.48 3.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 109.258 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.541 ' HA ' HD22 ' A' ' 66' ' ' LEU . 0.8 OUTLIER -59.2 -49.21 78.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -58.46 2.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.74 HG21 ' O ' ' A' ' 26' ' ' ILE . 89.1 t -46.68 -55.78 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.459 ' CD1' HD21 ' A' ' 66' ' ' LEU . 0.3 OUTLIER -54.76 -45.41 74.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 90.5 m-20 -60.11 -61.65 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.17 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -51.26 -59.33 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.927 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.8 tmm? -50.98 -43.47 60.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.97 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.2 mt -50.15 -55.42 15.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -61.67 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 78.6 mm-40 -48.26 -35.28 11.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 35' ' ' MET . 51.1 t -75.92 -64.16 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.41 ' HB3' HG11 ' A' ' 53' ' ' VAL . 97.5 m -41.58 -43.66 2.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 108.269 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.633 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.0 m -53.62 -51.6 62.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.95 -49.87 15.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.828 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -60.36 -53.0 62.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.54 HD21 ' HA ' ' A' ' 50' ' ' ILE . 7.4 mt -55.94 -32.32 63.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.633 ' CD ' HG22 ' A' ' 41' ' ' THR . 58.6 mt-10 -82.18 4.05 24.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.777 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -104.08 -80.67 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.8 t70 179.7 68.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.776 HG11 ' HB3' ' A' ' 43' ' ' LEU . 1.4 p -144.76 163.72 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.467 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 2.3 t-20 -95.24 139.92 30.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.54 ' HA ' HD21 ' A' ' 44' ' ' LEU . 1.4 tp -54.66 -41.35 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.339 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.418 ' HD2' ' N ' ' A' ' 51' ' ' LYS . 3.9 mptt -58.01 -35.37 71.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.4 HD12 ' CB ' ' A' ' 49' ' ' ASN . 12.0 mt -76.35 -50.44 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.679 HG23 ' CG2' ' A' ' 48' ' ' VAL . 6.4 t -58.45 -17.31 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -33.28 59.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -84.97 -17.86 36.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 110.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.648 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.6 OUTLIER -74.28 -66.34 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.648 ' N ' HD23 ' A' ' 56' ' ' LEU . 1.1 ptt85 -38.58 -57.05 1.22 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.436 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -53.65 -56.2 19.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.436 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.8 OUTLIER -45.18 -46.37 12.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.309 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.895 HG11 HG22 ' A' ' 83' ' ' VAL . 77.8 t -68.2 -47.9 76.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.88 -23.19 6.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 12.9 t -78.42 -30.61 47.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.024 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -67.0 -18.58 65.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.517 HG22 ' H ' ' A' ' 65' ' ' ASP . 2.2 mm -96.27 -143.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.517 ' H ' HG22 ' A' ' 64' ' ' ILE . 41.9 t0 178.25 68.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.541 HD22 ' HA ' ' A' ' 29' ' ' GLU . 28.9 mt -49.57 -62.08 1.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -38.53 -45.22 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 65' ' ' ASP . 2.5 mt-10 -130.85 95.02 3.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.724 ' HE3' ' HD2' ' A' ' 75' ' ' LYS . 23.8 mtp -107.02 -12.79 15.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 64.5 -77.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.542 ' HB3' HD12 ' A' ' 73' ' ' LEU . 0.4 OUTLIER -137.34 168.47 19.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.972 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -112.22 53.67 0.58 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.542 HD12 ' HB3' ' A' ' 71' ' ' SER . 3.9 mp -102.85 -61.06 1.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.45 ' O ' ' N ' ' A' ' 77' ' ' LYS . 4.2 p-10 -90.59 -28.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.724 ' HD2' ' HE3' ' A' ' 69' ' ' MET . 37.1 mmtm -39.76 -70.0 0.11 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 -46.18 -31.71 2.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.135 . . . . 0.0 110.332 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 74' ' ' ASN . 4.6 mtpp -74.31 -71.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.465 ' O ' ' HB2' ' A' ' 82' ' ' ALA . 10.3 ptm -51.7 -24.35 5.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.664 HD12 ' C ' ' A' ' 75' ' ' LYS . 20.3 mt -79.06 -25.15 12.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 0.3 OUTLIER -79.27 -29.38 42.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -92.87 -26.74 17.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.575 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -59.14 -61.13 2.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.895 HG22 HG11 ' A' ' 60' ' ' VAL . 98.1 t -51.29 -57.2 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.095 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.43 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.4 m-85 -54.23 -49.94 68.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.537 ' O ' HG22 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -45.77 -38.64 7.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.601 ' HG3' HG22 ' A' ' 60' ' ' VAL . 14.2 mm-40 -72.33 -51.03 22.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.328 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.828 HD22 HD11 ' A' ' 43' ' ' LEU . 74.4 mt -45.31 -51.2 11.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.537 HG22 ' O ' ' A' ' 85' ' ' LYS . 34.2 m -62.91 -36.7 76.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt -62.49 -68.71 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.542 HG22 ' O ' ' A' ' 86' ' ' GLU . 16.2 m -50.31 101.57 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.4 tttt 61.44 107.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.681 ' O ' HG13 ' A' ' 92' ' ' VAL . 1.5 p -94.41 37.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -169.04 162.75 11.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 23.2 p -168.91 30.83 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.015 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 103.5 161.7 25.16 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 126.68 10.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.553 1.817 . . . . 0.0 111.057 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 1.9 t -86.3 168.29 14.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.046 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 60.3 m -147.59 -57.26 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.998 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m 57.99 173.36 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 0.775 . . . . 0.0 110.038 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -104.27 155.32 18.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.965 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -86.77 139.69 16.58 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.456 1.098 . . . . 0.0 110.964 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -118.01 -62.3 1.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 0.775 . . . . 0.0 110.021 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 78.05 93.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.617 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 126.87 -94.75 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.12 . . . . 0.0 110.987 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 77.91 -72.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.336 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASP . . . . . 0.455 ' C ' ' HZ3' ' A' ' 13' ' ' LYS . 4.0 m-20 -44.67 -31.65 1.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.532 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.1 mt -60.62 -75.73 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.12 -26.6 0.35 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -62.42 -62.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 0.0 110.282 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' HZ3' ' C ' ' A' ' 9' ' ' ASP . 25.2 mtmm -46.36 -56.16 6.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' CD2' ' A' ' 43' ' ' LEU . 12.3 mt -59.29 -52.26 62.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.504 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -40.22 -45.69 2.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -57.69 -44.7 86.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.068 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.572 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -57.92 -62.57 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.1 mt -52.75 -24.64 9.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -66.77 -51.61 53.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 6.5 t -44.96 -38.06 4.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.847 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.4 mt -65.29 -62.36 1.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.6 t -48.51 -23.7 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.9 m-20 -118.25 37.1 4.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -101.36 170.08 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.9 m -129.45 -43.21 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 110.414 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.3 mp -76.59 -58.33 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.452 ' HA ' HG21 ' A' ' 31' ' ' VAL . 7.5 mm 52.79 99.65 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.474 ' ND2' HG23 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -156.69 -166.72 2.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -58.1 -38.75 77.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.8 tp10 -58.8 -58.18 9.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.308 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.516 ' CG1' HD22 ' A' ' 21' ' ' LEU . 41.7 t -39.66 -66.43 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.716 ' CD1' HG21 ' A' ' 64' ' ' ILE . 1.1 tt -48.51 -57.88 5.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -46.65 -49.62 18.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.77 -60.45 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.847 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -41.67 -45.94 3.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 40' ' ' CYS . 29.8 mt -51.05 -55.71 16.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.53 -24.9 2.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 64.6 mm-40 -89.35 -36.22 15.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 35' ' ' MET . 56.7 t -76.64 -61.06 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.427 ' SG ' ' N ' ' A' ' 41' ' ' THR . 12.8 p -41.81 -40.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.315 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.427 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 2.1 m -53.33 -56.82 13.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.37 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.59 -51.46 6.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.676 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.66 -50.6 73.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -57.42 -29.4 64.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.401 ' OE1' HG22 ' A' ' 41' ' ' THR . 52.4 mt-10 -82.74 4.29 25.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -100.98 -81.02 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 13.5 t0 177.31 70.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.738 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -140.1 159.9 26.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.717 ' HB2' HD12 ' A' ' 52' ' ' LEU . 23.7 t30 -83.78 146.37 28.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.554 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.8 tp -61.15 -40.03 84.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.554 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -63.48 -39.5 94.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.717 HD12 ' HB2' ' A' ' 49' ' ' ASN . 15.8 mt -69.7 -46.5 65.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.325 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG22 ' A' ' 48' ' ' VAL . 7.9 t -62.47 -18.02 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.67 -23.4 39.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.4 mm-40 -91.65 -15.37 28.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.43 -49.89 12.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.445 ' N ' HD23 ' A' ' 56' ' ' LEU . 10.1 ptp180 -46.34 -54.21 9.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 62' ' ' SER . 6.8 pt-20 -59.8 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -44.68 -26.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 24.7 t -87.11 -50.42 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.33 -21.08 61.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -77.11 -0.08 23.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.685 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -119.59 22.58 11.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.716 HG21 ' CD1' ' A' ' 32' ' ' LEU . 1.1 mm -127.02 -165.04 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.691 ' H ' HG22 ' A' ' 64' ' ' ILE . 26.6 t0 -163.78 -69.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.26 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.468 HD21 HD12 ' A' ' 32' ' ' LEU . 0.6 OUTLIER 71.1 -59.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -42.14 -70.78 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -90.39 81.63 6.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.315 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.7 mmt -142.61 99.0 3.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.988 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.442 ' O ' ' CB ' ' A' ' 71' ' ' SER . . . -47.75 -73.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 70' ' ' ALA . 0.4 OUTLIER 163.55 176.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.993 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.472 ' O ' ' C ' ' A' ' 73' ' ' LEU . . . 119.51 39.29 0.68 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.56 HD12 ' N ' ' A' ' 73' ' ' LEU . 2.0 mp 35.32 54.07 0.78 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.414 ' O ' ' N ' ' A' ' 78' ' ' MET . 1.5 m120 -97.19 -51.28 4.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.509 ' C ' HD12 ' A' ' 79' ' ' ILE . 11.9 mtpt -39.7 -67.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.68 -38.83 15.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.128 . . . . 0.0 110.309 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 5.8 mmpt? -67.15 -71.86 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.414 ' N ' ' O ' ' A' ' 74' ' ' ASN . 12.3 ptm -51.07 -24.43 3.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.509 HD12 ' C ' ' A' ' 75' ' ' LYS . 50.0 mt -73.87 -56.81 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -46.73 -24.78 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -92.31 -48.59 6.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -46.12 -64.22 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 74.0 t -50.75 -59.14 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.871 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.6 OUTLIER -45.07 -49.44 11.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -43.75 -64.26 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.657 ' O ' HG22 ' A' ' 90' ' ' VAL . 0.0 OUTLIER -49.16 -47.62 45.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.291 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.609 HD21 HD21 ' A' ' 43' ' ' LEU . 23.9 mt -56.65 -46.06 81.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.871 HG23 ' O ' ' A' ' 84' ' ' PHE . 43.7 t -50.69 -62.13 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.358 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.441 ' O ' HG12 ' A' ' 92' ' ' VAL . 2.9 ttmt -45.33 -60.37 2.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.657 HG22 ' O ' ' A' ' 86' ' ' GLU . 33.2 m -74.39 -169.4 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.17 -63.83 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 89' ' ' LYS . 4.2 p -51.97 161.93 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD1' ' C ' ' A' ' 93' ' ' TYR . 0.1 OUTLIER -47.72 172.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.42 -75.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.957 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 77.7 -140.55 24.37 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 86.45 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.462 1.77 . . . . 0.0 110.986 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.48 164.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.991 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -126.85 127.27 44.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 110.003 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 110.979 -179.976 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -153.4 172.37 17.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 109.998 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -127.37 170.17 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 109.974 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.49 120.42 4.66 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 111.047 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.3 t -159.65 125.2 4.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 0.76 . . . . 0.0 110.001 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 44.4 t 179.18 -51.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.001 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.652 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 160.91 -99.64 0.18 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.652 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 80.94 -66.33 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 0.775 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -44.37 -33.74 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.522 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.2 mt -52.16 -78.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.58 -33.05 4.39 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.474 1.108 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.92 -35.52 80.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 0.745 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 10' ' ' LEU . 3.0 mttp -63.08 -58.59 6.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.657 HD11 ' CD2' ' A' ' 43' ' ' LEU . 51.0 mt -62.13 -38.44 80.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.7 m -45.0 -55.42 5.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.431 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.2 -29.5 65.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.995 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.719 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -69.8 -62.81 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.097 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.453 HD21 HG11 ' A' ' 83' ' ' VAL . 93.4 mt -59.27 -37.35 77.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.9 mmt180 -67.09 -34.25 77.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.36 -36.98 54.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.981 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.773 HD11 ' CE ' ' A' ' 35' ' ' MET . 2.8 mt -64.8 -66.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.92 -28.2 1.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 60.7 m-80 -106.91 40.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -116.09 -169.7 1.66 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -147.54 -45.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.0 mp -69.6 -62.44 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.437 ' HA ' HG21 ' A' ' 31' ' ' VAL . 3.1 mm 57.66 102.55 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -163.53 -167.0 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -54.89 -45.11 74.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.39 -60.25 3.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.486 1.116 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.618 ' CG1' HD22 ' A' ' 21' ' ' LEU . 53.7 t -39.98 -69.61 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.346 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.767 HD13 HD11 ' A' ' 66' ' ' LEU . 0.4 OUTLIER -44.22 -55.95 4.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -49.83 -56.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.336 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.06 -65.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.773 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.3 tmm? -44.02 -47.1 8.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.587 ' HG ' HD23 ' A' ' 32' ' ' LEU . 6.5 mt -44.72 -54.36 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.32 -61.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 9.6 mm-40 -45.22 -30.08 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 35' ' ' MET . 61.2 t -82.85 -61.19 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.467 ' HB3' HG13 ' A' ' 53' ' ' VAL . 73.1 m -42.14 -39.0 1.86 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 108.338 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.9 m -59.2 -53.29 59.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.415 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.6 -50.56 23.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.657 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -58.28 -41.39 84.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.56 HD11 HG11 ' A' ' 53' ' ' VAL . 12.4 mt -66.99 -33.58 75.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 58.1 mt-10 -79.84 4.26 17.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.57 -81.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 13.4 m-20 169.75 41.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.721 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.8 m -95.09 -172.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.798 ' CB ' HD12 ' A' ' 52' ' ' LEU . 6.4 t-20 -100.77 130.47 46.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.9 tp -46.93 -52.45 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 15.4 mmtt -55.75 -46.17 77.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.798 HD12 ' CB ' ' A' ' 49' ' ' ASN . 49.4 mt -54.59 -52.95 60.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.721 HG23 ' CG2' ' A' ' 48' ' ' VAL . 13.8 t -56.36 -24.01 17.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.63 -22.81 25.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.41 ' CD ' HD23 ' A' ' 52' ' ' LEU . 2.0 pt20 -96.12 -13.56 23.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.775 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.64 -53.05 7.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.775 ' N ' HD23 ' A' ' 56' ' ' LEU . 18.4 ptt180 -43.75 -52.26 6.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.407 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -62.17 -56.63 16.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 110.309 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -51.29 -27.27 9.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.332 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 5.6 t -81.86 -50.98 15.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.547 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -59.96 -30.28 68.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.97 -27.79 66.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.011 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.627 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.46 -9.73 58.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.629 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.86 -157.42 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.629 ' H ' HG22 ' A' ' 64' ' ' ILE . 4.6 t70 178.84 49.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.767 HD11 HD13 ' A' ' 32' ' ' LEU . 2.5 mt -44.05 -43.96 7.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.59 -39.26 0.46 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.167 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -145.29 96.22 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.459 ' HE2' ' CG2' ' A' ' 64' ' ' ILE . 4.6 mmm -118.17 -95.71 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 111.019 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -176.65 -89.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.64 -76.77 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.02 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 72' ' ' GLY . . . . . 0.51 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . -177.6 -138.86 3.15 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.467 1.104 . . . . 0.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 60.12 -79.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 0.791 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.51 ' N ' ' O ' ' A' ' 72' ' ' GLY . 0.6 OUTLIER -60.08 -45.99 91.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.428 ' HG3' ' CE ' ' A' ' 69' ' ' MET . 0.0 OUTLIER -39.78 -65.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.3 mtt180 -47.49 -36.82 10.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 74' ' ' ASN . 1.8 mtpt -69.82 -70.99 0.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.3 ptm -50.78 -23.62 2.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.425 ' N ' ' O ' ' A' ' 75' ' ' LYS . 54.6 mt -76.03 -48.01 30.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.436 ' CG ' ' HB3' ' A' ' 18' ' ' LEU . 1.2 tt0 -61.61 -18.13 58.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.6 t-160 -91.11 -57.04 2.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.598 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.84 -52.58 5.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.453 HG11 HD21 ' A' ' 18' ' ' LEU . 97.9 t -56.65 -71.36 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.795 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -38.31 -45.65 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.987 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -63.73 0.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.865 ' O ' HG23 ' A' ' 90' ' ' VAL . 78.1 mm-40 -49.89 -52.43 33.04 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 91.7 mt -45.01 -27.64 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 84' ' ' PHE . 3.0 t -79.31 -50.69 17.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -62.14 -35.14 77.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.865 HG23 ' O ' ' A' ' 86' ' ' GLU . 38.8 t -60.3 -67.07 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.316 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -136.27 151.4 49.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.445 ' O ' HG13 ' A' ' 92' ' ' VAL . 9.0 p -79.6 117.05 24.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.564 ' CE2' ' HA3' ' A' ' 95' ' ' GLY . 0.3 OUTLIER -40.75 158.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 110.994 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 5.1 m -92.7 72.95 4.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.001 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' GLY . . . . . 0.564 ' HA3' ' CE2' ' A' ' 93' ' ' TYR . . . -126.72 100.16 0.56 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 76.97 3.24 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.535 1.808 . . . . 0.0 111.004 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.35 158.69 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -102.32 100.94 11.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.003 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.435 1.084 . . . . 0.0 110.975 -179.964 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.8 t 62.52 109.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 0.762 . . . . 0.0 110.019 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 61.5 p -162.28 128.41 3.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 79.1 -148.18 31.17 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.543 1.152 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.6 p -153.17 127.18 9.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 0.803 . . . . 0.0 109.983 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.08 -169.57 1.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.933 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -119.97 84.98 0.38 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.33 -75.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 0.771 . . . . 0.0 109.271 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -88.3 -37.39 16.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.832 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.7 -55.16 18.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.307 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.29 -31.25 69.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.464 1.103 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.37 -34.53 72.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 0.788 . . . . 0.0 110.343 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.3 mtpp -58.87 -39.0 80.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.467 HG13 ' CB ' ' A' ' 42' ' ' ALA . 40.6 mt -85.84 -34.52 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 93.6 m -44.96 -39.54 5.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.82 -36.85 70.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.958 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -59.28 -65.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.539 HD13 ' HB2' ' A' ' 80' ' ' GLN . 42.7 mt -49.01 -28.96 4.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.58 -49.31 75.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -33.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.021 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.88 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.4 mt -73.46 -54.66 7.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.4 t -49.55 -24.32 2.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.011 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 43.3 m-80 -115.15 36.91 3.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -112.89 148.9 33.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.249 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.5 m -99.53 -39.17 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.875 ' O ' HG21 ' A' ' 31' ' ' VAL . 12.2 mm -111.67 120.65 62.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.2 mm -103.89 91.93 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.375 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 43.5 p30 -131.28 -172.28 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.327 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.85 ' HG3' HD13 ' A' ' 66' ' ' LEU . 5.9 tt0 -58.01 -47.71 82.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.414 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.7 tp10 -44.88 -64.21 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 ' O ' ' A' ' 26' ' ' ILE . 88.3 t -39.37 -70.87 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -44.74 -61.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -43.38 -55.04 4.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.58 -47.74 78.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.88 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -57.19 -41.9 80.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 61' ' ' LYS . 22.4 mt -59.96 -20.6 58.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.46 -39.39 77.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -84.25 -22.99 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 35' ' ' MET . 61.6 t -82.19 -57.89 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 17.2 p -42.39 -40.14 2.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 108.304 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.437 HG22 ' CD ' ' A' ' 45' ' ' GLU . 1.5 m -55.82 -53.88 51.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.427 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.91 -50.85 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.63 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -58.6 -47.73 83.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.407 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -61.62 -31.88 71.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.348 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.437 ' CD ' HG22 ' A' ' 41' ' ' THR . 80.2 mt-10 -85.49 4.13 37.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.79 -87.47 0.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 31.8 t0 -178.99 60.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.738 HG12 HG23 ' A' ' 53' ' ' VAL . 54.3 t -125.23 159.74 31.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.415 ' HB3' HD23 ' A' ' 52' ' ' LEU . 5.2 t-20 -85.86 154.32 21.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -58.34 -41.46 81.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 2.0 mmmt -64.54 -43.53 93.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.714 HD13 ' CD ' ' A' ' 55' ' ' GLN . 1.4 mm? -63.91 -52.43 59.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG12 ' A' ' 48' ' ' VAL . 16.8 t -54.5 -21.69 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -90.06 -24.13 21.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.714 ' CD ' HD13 ' A' ' 52' ' ' LEU . 1.9 pt20 -85.74 -15.04 43.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.261 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.496 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.8 OUTLIER -83.6 -58.5 2.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.496 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.0 ptp180 -38.28 -49.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.42 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -64.26 -56.59 13.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 110.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.42 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -47.41 -26.51 1.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.591 HG13 HG22 ' A' ' 83' ' ' VAL . 9.2 t -79.97 -54.72 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.428 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.6 mtmt -61.33 -26.46 67.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.73 -21.45 60.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.013 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.473 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.27 -24.43 54.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.676 HD12 HG12 ' A' ' 79' ' ' ILE . 1.3 mm -98.03 -142.25 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.414 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.2 OUTLIER -164.36 -58.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.56 1.162 . . . . 0.0 109.264 180.0 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.85 HD13 ' HG3' ' A' ' 29' ' ' GLU . 0.5 OUTLIER 78.76 -55.54 0.46 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 67' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 68' ' ' GLU . 14.5 pt-20 -48.89 -41.16 32.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -126.27 89.86 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.606 ' HE3' ' HD2' ' A' ' 75' ' ' LYS . 12.5 mtp -116.59 -13.72 10.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 66.55 -76.8 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 69' ' ' MET . 30.4 t -125.86 -80.82 0.62 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.027 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 143.4 69.39 0.02 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.0 mp -103.88 -95.81 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 0.758 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' O ' ' N ' ' A' ' 78' ' ' MET . 1.1 m120 -60.27 -22.78 63.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.699 ' C ' HD12 ' A' ' 79' ' ' ILE . 15.0 mmtt -39.17 -69.66 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.346 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 -45.41 -41.08 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.442 1.089 . . . . 0.0 110.282 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 80' ' ' GLN . 0.3 OUTLIER -64.7 -71.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.422 ' N ' ' O ' ' A' ' 74' ' ' ASN . 11.0 ptm -50.99 -23.3 2.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.699 HD12 ' C ' ' A' ' 75' ' ' LYS . 23.7 mt -81.22 -28.37 10.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.539 ' HB2' HD13 ' A' ' 18' ' ' LEU . 1.1 pp0? -78.79 -24.29 44.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' HIS . . . . . 0.402 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 2.1 t-80 -93.06 -35.25 13.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.609 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -52.16 -49.45 63.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.591 HG22 HG13 ' A' ' 60' ' ' VAL . 43.7 t -64.24 -52.37 56.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -51.64 -33.52 33.81 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.447 1.092 . . . . 0.0 110.97 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.499 ' O ' HG12 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -77.65 -25.65 49.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.255 -179.932 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.417 ' O ' HG23 ' A' ' 90' ' ' VAL . 18.0 mm-40 -74.89 -10.29 59.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.356 179.939 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.63 HD22 HD11 ' A' ' 43' ' ' LEU . 39.2 mt -94.87 19.22 10.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.499 HG12 ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -114.12 -41.18 3.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 90' ' ' VAL . 0.0 OUTLIER -65.23 -46.43 80.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.417 HG23 ' O ' ' A' ' 86' ' ' GLU . 86.8 t -40.41 -69.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.17 110.78 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.162 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.402 HG13 ' CD2' ' A' ' 93' ' ' TYR . 1.9 p -42.63 -35.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.579 ' O ' ' CD1' ' A' ' 93' ' ' TYR . 5.3 p90 -161.12 139.52 9.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 89.2 p -111.13 103.82 12.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -127.89 -83.33 0.4 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 107.69 2.54 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.529 1.805 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.0 t -96.66 176.71 5.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.0 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 43.5 t 179.64 84.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.96 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 179.991 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 43.4 p -121.86 -57.41 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 0.781 . . . . 0.0 109.979 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -151.55 -56.91 0.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.24 118.89 0.53 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 55.4 m -111.64 97.43 6.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.747 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -155.4 -45.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.035 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.649 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 138.28 -99.36 0.28 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.493 1.12 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.649 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.01 -72.46 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 0.765 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.87 -33.71 3.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.296 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.494 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.1 mt -50.95 -79.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.6 -28.23 0.6 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.82 -53.25 57.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 0.754 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -49.65 -63.25 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.252 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.68 ' CD1' HD11 ' A' ' 87' ' ' LEU . 18.0 mt -56.18 -47.91 80.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.502 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.3 m -43.04 -50.95 5.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 44.2 t -63.67 -32.7 74.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.528 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -64.47 -41.99 96.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.679 HD21 HG11 ' A' ' 83' ' ' VAL . 14.5 mt -72.0 -37.94 69.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.6 mmm180 -70.11 -24.38 63.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -59.64 -40.91 89.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.985 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.966 HD22 ' CG1' ' A' ' 31' ' ' VAL . 5.7 mt -62.71 -54.56 37.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.77 -29.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -82.28 -40.9 20.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -61.22 137.1 58.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 19.9 m -85.25 -34.78 21.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 28.4 mm -100.57 125.74 54.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.502 HG22 ' SD ' ' A' ' 69' ' ' MET . 2.8 mm -110.32 96.75 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -133.97 -158.26 0.87 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.671 ' HA ' HD22 ' A' ' 66' ' ' LEU . 0.7 OUTLIER -67.85 -55.42 12.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.424 ' C ' ' O ' ' A' ' 29' ' ' GLU . 1.1 tt0 -37.02 -51.23 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.966 ' CG1' HD22 ' A' ' 21' ' ' LEU . 77.2 t -48.32 -57.8 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.877 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -52.9 -51.39 61.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -49.97 -57.36 7.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.48 -61.37 2.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.775 ' HE2' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -46.55 -52.32 13.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.624 HD13 ' HB2' ' A' ' 57' ' ' ARG . 10.6 mt -44.16 -57.51 3.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -33.78 15.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 109.258 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 31.6 mm-40 -78.79 -26.02 44.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 35' ' ' MET . 54.9 t -83.5 -64.87 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 13.8 p -42.69 -35.26 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.316 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.748 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.6 m -49.87 -54.74 17.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.35 -56.18 5.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.597 ' H ' HD22 ' A' ' 43' ' ' LEU . 3.0 mm? -52.95 -51.54 61.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 13.9 mt -57.63 -38.11 74.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.748 ' OE1' HG22 ' A' ' 41' ' ' THR . 56.7 mt-10 -80.96 4.41 19.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -101.27 -86.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 1.8 t0 172.61 41.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.92 HG12 HG23 ' A' ' 53' ' ' VAL . 2.9 t -106.75 154.88 7.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 0.402 ' HB3' ' HB3' ' A' ' 52' ' ' LEU . 4.4 t-20 -69.78 126.79 30.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.53 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -52.39 -55.56 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.53 ' N ' HG23 ' A' ' 50' ' ' ILE . 19.0 mmtm -42.36 -53.61 4.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.863 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -62.28 -45.63 92.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.945 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.92 HG23 HG12 ' A' ' 48' ' ' VAL . 2.3 t -50.28 -38.61 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.425 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 10.1 ttpt -70.28 -25.13 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' GLN . . . . . 0.458 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -85.85 -13.86 46.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.264 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -83.36 -57.82 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.3 ptp180 -38.27 -48.98 1.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' N ' ' A' ' 61' ' ' LYS . 7.8 pt-20 -63.5 -56.45 15.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.417 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.34 -33.55 3.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.715 HG22 ' HG3' ' A' ' 86' ' ' GLU . 54.3 t -74.02 -39.71 51.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.561 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -70.32 -19.57 63.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.26 1.57 24.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.625 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -120.96 22.11 11.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.1 mm -126.0 -166.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.707 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.8 OUTLIER -160.81 87.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.877 HD21 HD12 ' A' ' 32' ' ' LEU . 9.5 mt -75.48 -51.74 12.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -38.53 -30.8 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 66' ' ' LEU . 25.4 tt0 -115.43 93.95 4.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.276 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.502 ' SD ' HG22 ' A' ' 27' ' ' ILE . 6.3 mtt -158.31 102.49 1.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 110.993 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -101.83 -39.14 7.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 52.6 m -127.56 -76.15 0.57 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.023 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 132.21 46.95 0.12 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 2.9 mp -79.02 -77.69 0.17 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -66.54 -38.96 88.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.422 1.076 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.459 ' HG2' ' CE ' ' A' ' 69' ' ' MET . 0.3 OUTLIER -43.79 -68.53 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.95 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.7 HH11 HD12 ' A' ' 21' ' ' LEU . 13.7 mmm180 -44.93 -28.71 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.298 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.15 -71.41 0.33 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 10.1 ptm -53.6 -26.97 24.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 111.041 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.445 HD11 ' HE1' ' A' ' 69' ' ' MET . 63.2 mt -69.76 -49.64 56.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -60.19 -19.94 56.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -54.06 3.91 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 0.0 109.623 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.85 -62.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.294 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 83' ' ' VAL . . . . . 0.679 HG11 HD21 ' A' ' 18' ' ' LEU . 66.2 t -42.41 -70.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 84' ' ' PHE . . . . . 0.824 ' O ' HG23 ' A' ' 88' ' ' VAL . 1.4 m-85 -47.24 -52.92 14.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -67.23 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.871 ' O ' HG22 ' A' ' 90' ' ' VAL . 67.8 mm-40 -39.67 -55.01 1.97 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.68 HD11 ' CD1' ' A' ' 14' ' ' ILE . 58.1 mt -56.63 -50.34 72.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 88' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 84' ' ' PHE . 41.3 t -47.58 -57.47 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 13.3 mttm -51.03 -64.37 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.871 HG22 ' O ' ' A' ' 86' ' ' GLU . 17.3 m -68.22 98.85 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.529 1.143 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 58.74 172.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' VAL . . . . . 0.416 HG12 ' H ' ' A' ' 94' ' ' SER . 3.1 t -54.7 133.4 18.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 109.333 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.438 ' CD2' ' N ' ' A' ' 94' ' ' SER . 39.0 p90 -39.63 -43.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' SER . . . . . 0.438 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 2.1 t 59.89 95.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 174.49 172.23 39.42 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.496 1.123 . . . . 0.0 111.054 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -49.51 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.5 1.789 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.88 122.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 19.3 p -145.73 162.52 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.986 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.557 1.161 . . . . 0.0 110.986 179.994 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 27.9 p -42.12 -59.48 1.75 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 0.751 . . . . 0.0 110.018 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.4 t 61.43 164.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -144.79 117.29 1.01 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.109 . . . . 0.0 111.029 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.65 -56.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 110.024 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.7 t 71.46 77.02 0.17 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.962 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.614 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 135.12 -99.23 0.32 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.507 1.129 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 78.5 -67.08 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 0.733 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -49.82 -30.4 9.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.511 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -56.15 -73.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.72 -27.72 9.77 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -17.99 65.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 0.771 . . . . 0.0 110.32 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -79.6 -33.8 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.825 HD13 HD11 ' A' ' 87' ' ' LEU . 46.4 mt -90.97 -46.84 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.9 m -39.46 -33.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.402 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.4 t -80.26 -46.48 16.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -47.3 -63.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 mt -49.96 -43.24 50.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.422 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -55.61 -44.77 77.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.1 t -41.52 -28.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.621 HD11 ' CE ' ' A' ' 35' ' ' MET . 10.2 mt -77.32 -63.88 1.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -39.21 -30.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.939 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 21' ' ' LEU . 61.2 t-20 -83.95 -50.88 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -47.1 155.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -115.12 -39.25 3.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.413 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.566 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -62.57 -59.03 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.474 HG22 ' O ' ' A' ' 27' ' ' ILE . 4.6 mm 53.86 81.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ASN . . . . . 0.493 ' ND2' HG23 ' A' ' 31' ' ' VAL . 3.7 p30 -132.31 -169.21 2.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.743 ' HA ' HD23 ' A' ' 66' ' ' LEU . 3.9 tt0 -53.13 -53.89 43.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -46.09 -58.52 3.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.274 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.493 HG23 ' ND2' ' A' ' 28' ' ' ASN . 53.8 t -40.05 -70.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.778 ' HB3' HD21 ' A' ' 66' ' ' LEU . 0.1 OUTLIER -45.05 -56.67 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -47.34 -51.88 18.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.32 -62.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.621 ' CE ' HD11 ' A' ' 21' ' ' LEU . 8.2 tmm? -44.71 -52.4 8.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.425 HD23 ' HA ' ' A' ' 36' ' ' LEU . 8.9 mt -41.07 -56.16 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.72 -49.26 19.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 47.8 mm-40 -57.7 -30.08 65.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.417 ' N ' ' O ' ' A' ' 36' ' ' LEU . 58.9 t -83.09 -60.01 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 58.8 m -42.06 -37.68 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 44' ' ' LEU . 5.7 m -57.21 -54.15 50.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.28 -47.67 2.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.448 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.1 mm? -60.2 -47.18 87.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.105 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 41' ' ' THR . 27.8 mt -62.81 -40.51 97.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 88.1 mt-10 -74.67 -1.35 21.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.49 -85.92 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.5 t70 176.18 63.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.914 HG12 HG23 ' A' ' 53' ' ' VAL . 72.0 t -133.73 151.91 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -67.28 142.44 56.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ILE . . . . . 0.44 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.8 tp -67.61 -39.56 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp -61.39 -43.2 99.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.818 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -74.68 -40.74 61.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.914 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -58.66 -34.59 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.411 ' HD2' HD11 ' A' ' 50' ' ' ILE . 13.0 mttt -78.65 -15.31 58.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -13.84 38.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.606 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.09 -56.48 4.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.606 ' N ' HD23 ' A' ' 56' ' ' LEU . 6.8 ptm180 -39.42 -52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.5 pt-20 -61.53 -56.89 15.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' ASN . . . . . 0.414 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -50.55 -25.99 4.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.238 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.429 ' O ' ' N ' ' A' ' 63' ' ' ALA . 4.7 t -83.94 -56.45 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.419 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -42.71 -35.87 1.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.95 -47.65 77.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.984 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -62.65 -17.9 61.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.526 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.7 mm -94.8 -144.75 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.526 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.8 t0 173.5 60.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.778 HD21 ' HB3' ' A' ' 32' ' ' LEU . 6.8 mp -53.63 -66.5 0.38 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -50.04 -20.49 0.97 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.297 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.456 ' C ' ' O ' ' A' ' 65' ' ' ASP . 0.6 OUTLIER -125.36 60.42 1.23 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.493 ' CG ' ' O ' ' A' ' 65' ' ' ASP . 4.0 ppp? 179.46 120.25 0.05 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -83.78 -93.57 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 8.6 t -144.27 167.72 21.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.99 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 153.0 128.86 1.35 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.5 -38.85 21.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 0.736 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.412 ' O ' ' N ' ' A' ' 77' ' ' LYS . 3.0 t30 -52.12 -51.9 54.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.533 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.2 OUTLIER -44.4 -56.39 4.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.302 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -55.7 -32.1 63.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.095 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.0 OUTLIER -72.21 -63.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 78' ' ' MET . . . . . 0.405 ' N ' ' HG2' ' A' ' 77' ' ' LYS . 10.9 ptm -58.61 -22.91 57.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.99 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.533 HD12 ' C ' ' A' ' 75' ' ' LYS . 46.4 mt -77.39 -43.79 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -56.12 -28.83 59.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -86.58 -46.68 9.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.557 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -45.21 -66.08 0.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 109.264 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 56.1 t -43.04 -63.51 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -50.32 -34.51 23.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.06 -35.67 64.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.614 ' O ' HG13 ' A' ' 90' ' ' VAL . 1.5 mp0 -88.89 -44.87 10.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.825 HD11 HD13 ' A' ' 14' ' ' ILE . 0.7 OUTLIER -52.04 -27.63 14.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 1.7 p -92.52 -26.05 4.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 11.3 mmtp -93.5 66.74 3.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.614 HG13 ' O ' ' A' ' 86' ' ' GLU . 2.5 m -138.68 163.92 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.267 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.5 mtpt -47.79 114.43 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 9.8 p -141.77 152.42 19.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.5 p90 -53.33 -170.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.55 -73.74 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 110.056 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 94.74 -168.39 27.7 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -43.41 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 50.4 p -162.59 126.74 3.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 5.3 t -89.01 112.59 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.068 0 O-C-N 124.505 1.128 . . . . 0.0 110.978 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.969 -0.853 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -118.17 177.32 4.84 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 0.774 . . . . 0.0 109.976 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 67.5 m -135.76 125.69 25.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.972 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 57.84 98.41 0.01 OUTLIER Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.504 1.128 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.5 t -170.1 67.3 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 0.797 . . . . 0.0 110.005 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -67.04 85.34 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.4 88.54 0.01 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.92 -54.73 16.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -38.13 89.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 10.4 mt -58.98 -64.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -55.68 -21.96 30.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -79.05 -26.18 43.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.282 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -71.56 -28.3 63.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.779 ' CD1' HD11 ' A' ' 87' ' ' LEU . 27.4 mt -94.82 -49.61 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.5 m -39.77 -43.82 1.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -66.76 -44.68 80.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.956 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.41 -60.58 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.5 mt -53.54 -34.19 57.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.44 -49.78 72.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.317 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.95 -30.72 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.004 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.747 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.3 mt -73.55 -53.64 10.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' SER . . . . . 0.439 ' O ' ' NH2' ' A' ' 76' ' ' ARG . 7.6 t -50.96 -25.34 4.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 110.044 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 46.6 t-20 -89.64 -36.17 15.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.32 142.26 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -108.5 -22.75 12.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.371 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.547 ' H ' HD12 ' A' ' 26' ' ' ILE . 5.0 mp -77.12 -55.82 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ILE . . . . . 0.503 HG22 ' O ' ' A' ' 27' ' ' ILE . 3.2 mm 53.48 79.67 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 52.6 p30 -127.81 -171.55 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' GLU . . . . . 0.62 ' CG ' HD13 ' A' ' 66' ' ' LEU . 0.9 OUTLIER -57.19 -44.42 83.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 30' ' ' GLU . . . . . 0.411 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.5 tt0 -53.37 -57.55 10.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' VAL . . . . . 0.529 ' CG1' HD22 ' A' ' 21' ' ' LEU . 58.7 t -38.99 -60.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.456 HD22 ' HG2' ' A' ' 61' ' ' LYS . 0.1 OUTLIER -52.08 -60.14 3.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.292 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.1 m-20 -40.57 -55.57 2.3 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.8 -54.08 50.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' MET . . . . . 0.747 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -50.97 -47.42 61.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.555 HD11 ' HG3' ' A' ' 61' ' ' LYS . 16.0 mt -54.55 -33.3 59.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.82 -29.52 64.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -88.11 -25.04 23.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 35' ' ' MET . 60.6 t -87.08 -60.69 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' CYS . . . . . 0.441 ' HB2' HG13 ' A' ' 53' ' ' VAL . 13.7 p -42.68 -40.28 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' THR . . . . . 0.589 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.9 m -53.68 -54.56 36.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.473 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.54 -47.58 10.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' LEU . . . . . 0.467 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.2 mm? -61.58 -37.45 83.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 41' ' ' THR . 10.8 mt -73.29 -30.66 63.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.589 ' CD ' HG22 ' A' ' 41' ' ' THR . 45.6 mt-10 -80.06 4.5 16.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.2 -85.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.4 t0 171.99 40.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.665 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.9 m -99.16 -176.37 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' ASN . . . . . 1.007 ' CB ' HD12 ' A' ' 52' ' ' LEU . 49.0 t30 -91.93 134.75 34.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.2 tp -55.84 -42.17 69.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' LYS . . . . . 0.431 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 13.3 mmtt -62.51 -45.76 91.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 1.007 HD12 ' CB ' ' A' ' 49' ' ' ASN . 4.4 mt -57.3 -50.67 72.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' VAL . . . . . 0.665 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.1 t -56.32 -30.44 30.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -69.03 -32.28 71.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 29.7 mm-40 -84.67 -14.29 48.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.651 HD12 ' OE2' ' A' ' 86' ' ' GLU . 0.5 OUTLIER -74.85 -63.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ARG . . . . . 0.528 ' N ' HD23 ' A' ' 56' ' ' LEU . 0.8 OUTLIER -34.44 -69.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 58' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 61' ' ' LYS . 3.1 pt-20 -45.97 -57.46 4.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.249 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -45.17 -46.79 12.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.675 ' O ' HD11 ' A' ' 64' ' ' ILE . 91.0 t -61.87 -36.32 73.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.37 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' LYS . . . . . 0.555 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -80.51 -9.23 59.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.2 OUTLIER -87.67 -17.24 32.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 63' ' ' ALA . . . . . 0.929 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -107.08 39.55 1.85 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' ILE . . . . . 0.929 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -134.26 -159.66 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ASP . . . . . 0.649 ' H ' HG22 ' A' ' 64' ' ' ILE . 20.6 t0 -176.49 86.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 66' ' ' LEU . . . . . 0.62 HD13 ' CG ' ' A' ' 29' ' ' GLU . 1.7 mt -86.6 -46.93 9.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -44.27 -33.04 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 110.253 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 -135.35 100.19 4.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.333 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' MET . . . . . 0.672 ' O ' ' HB2' ' A' ' 70' ' ' ALA . 15.3 mtp -127.34 -99.07 0.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.138 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 70' ' ' ALA . . . . . 0.672 ' HB2' ' O ' ' A' ' 69' ' ' MET . . . 162.88 -77.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -148.11 -55.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.988 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 147.89 78.55 0.03 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.524 1.14 . . . . 0.0 110.943 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 73' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 73' ' ' LEU . 9.5 mt -124.36 -83.21 0.65 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 0.783 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -76.37 -19.82 57.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 75' ' ' LYS . . . . . 0.583 ' O ' HD12 ' A' ' 79' ' ' ILE . 0.1 OUTLIER -52.37 -50.02 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ARG . . . . . 0.474 ' HD2' ' CD1' ' A' ' 27' ' ' ILE . 0.0 OUTLIER -58.14 -29.15 65.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.246 -179.921 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 77' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 80' ' ' GLN . 33.2 mmtt -74.73 -70.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 11.1 ptm -48.95 -25.87 2.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 79' ' ' ILE . . . . . 0.583 HD12 ' O ' ' A' ' 75' ' ' LYS . 43.8 mt -79.41 -33.19 15.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 77' ' ' LYS . 12.9 mt-30 -71.34 -23.28 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.307 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -88.97 -47.23 8.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.596 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.27 -68.02 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 72.3 t -42.1 -66.89 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.87 -49.44 4.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 85' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 89' ' ' LYS . 0.6 OUTLIER -49.04 -63.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 86' ' ' GLU . . . . . 0.651 ' OE2' HD12 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -52.73 -20.61 3.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 87' ' ' LEU . . . . . 0.779 HD11 ' CD1' ' A' ' 14' ' ' ILE . 0.5 OUTLIER -78.33 -45.71 21.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -81.41 -15.88 12.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.421 ' N ' ' O ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -86.78 -84.62 0.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -180.0 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.437 HG22 ' O ' ' A' ' 86' ' ' GLU . 2.1 t 59.2 155.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 69.44 88.99 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 51.3 t -95.07 -68.76 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 p90 -156.77 -174.71 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 34.4 p -50.58 -93.41 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.491 1.12 . . . . 0.0 110.0 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 119.18 -157.71 15.23 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.518 1.136 . . . . 0.0 110.981 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -56.18 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.476 1.777 . . . . 0.0 111.001 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 62.9 p 56.48 76.36 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.6 t -58.98 142.03 52.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t0 . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.46 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.83 -24.44 4.25 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.7 -30.58 65.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 0.0 110.262 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.4 mtpp -72.24 -35.41 68.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.684 HD11 ' CD2' ' A' ' 43' ' ' LEU . 41.1 mt -84.89 -45.11 17.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -38.84 -60.84 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.34 -40.46 35.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -58.35 -64.84 0.78 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.409 HD12 ' CD2' ' A' ' 84' ' ' PHE . 89.6 mt -54.58 -35.79 63.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.333 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.8 mmt180 -65.32 -22.89 66.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.1 -17.15 63.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.957 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.802 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.8 mt -83.39 -59.3 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 6.6 p -38.84 -34.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.8 t30 -80.77 -48.33 12.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -48.84 148.1 2.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.2 m -114.81 -31.89 5.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.427 ' HA ' HD13 ' A' ' 26' ' ' ILE . 20.8 mm -65.27 -68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.0 mm 64.04 101.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.594 ' OD1' HG23 ' A' ' 31' ' ' VAL . 48.5 p30 -154.09 178.47 9.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 21.1 tt0 -48.22 -45.53 34.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.73 -54.32 35.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.594 HG23 ' OD1' ' A' ' 28' ' ' ASN . 53.0 t -44.26 -71.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.38 -53.35 6.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.1 t30 -50.63 -50.61 53.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -64.3 -64.37 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.802 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.4 tmm? -45.38 -35.33 3.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.478 HD23 ' HA ' ' A' ' 36' ' ' LEU . 6.4 mt -56.82 -51.31 69.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.6 -21.99 2.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -90.01 -25.63 20.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.474 HG13 HD13 ' A' ' 14' ' ' ILE . 99.3 t -90.53 -58.65 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.4 p -41.66 -35.7 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.76 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.3 m -56.1 -60.85 2.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.464 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.88 -52.2 3.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.684 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -57.15 -44.84 83.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 41' ' ' THR . 9.7 mt -64.12 -33.7 76.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.76 ' OE1' HG22 ' A' ' 41' ' ' THR . 32.0 mt-10 -82.17 4.23 24.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.49 -57.05 2.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.8 OUTLIER 158.9 -27.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.785 HG12 HG23 ' A' ' 53' ' ' VAL . 25.2 t -39.88 142.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -73.28 140.65 46.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.436 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.6 tp -53.48 -39.19 35.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.411 ' CD ' HG23 ' A' ' 50' ' ' ILE . 12.7 mptt -57.85 -32.2 67.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 63.6 mt -79.25 -54.06 6.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.785 HG23 HG12 ' A' ' 48' ' ' VAL . 15.2 t -54.97 -22.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.03 -21.58 40.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.5 pt20 -96.41 -13.07 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.44 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.8 OUTLIER -78.7 -51.11 10.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.449 ' HB2' HD13 ' A' ' 36' ' ' LEU . 7.8 ptt85 -45.69 -51.48 12.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.339 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 57' ' ' ARG . 7.7 pt-20 -62.63 -56.35 18.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.402 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -51.33 -27.3 9.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.319 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.78 HG22 ' HG3' ' A' ' 86' ' ' GLU . 41.8 t -84.53 -62.62 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -38.81 34.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 5.7 t -70.48 -26.1 63.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.464 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.15 -15.55 62.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.762 HG23 ' CE ' ' A' ' 78' ' ' MET . 2.1 mm -104.9 -143.3 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.511 ' H ' HG22 ' A' ' 64' ' ' ILE . 33.6 t0 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.251 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.305 -0.257 . . . . 0.0 110.305 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.422 ' HG2' ' N ' ' A' ' 78' ' ' MET . 0.0 OUTLIER -77.08 -65.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.762 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.7 ptm -52.48 -23.62 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 40.9 mt -81.02 -50.95 16.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -59.17 -30.66 68.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.253 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.447 ' O ' ' N ' ' A' ' 85' ' ' LYS . 0.3 OUTLIER -88.1 -41.84 12.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.152 . . . . 0.0 109.577 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -44.8 -58.85 2.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 79.4 t -57.13 -65.34 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.152 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . 0.409 ' CD2' HD12 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -45.8 -24.95 0.44 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.933 -179.95 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER -80.6 -52.68 7.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.78 ' HG3' HG22 ' A' ' 60' ' ' VAL . 28.4 mm-40 -50.25 -39.03 43.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.483 HD11 HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.9 t0 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -58.49 -74.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.24 -23.89 2.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.524 1.14 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.49 -37.0 57.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 0.77 . . . . 0.0 110.287 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' LEU . 14.1 mtpt -65.6 -20.87 66.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.466 HG13 ' CB ' ' A' ' 42' ' ' ALA . 53.1 mt -96.66 -42.42 12.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.346 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.469 ' O ' ' CG ' ' A' ' 19' ' ' ARG . 3.4 m -46.03 -30.36 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.414 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.9 t -78.98 -37.37 39.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -67.03 -49.5 65.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 45.1 mt -62.6 -50.52 70.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.359 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CG ' ' O ' ' A' ' 15' ' ' THR . 30.6 mmm-85 -63.41 -27.46 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.74 -36.64 62.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.768 HD22 HG12 ' A' ' 31' ' ' VAL . 13.3 mt -63.62 -55.71 21.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 p -39.05 -32.57 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.95 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.404 ' N ' ' C ' ' A' ' 21' ' ' LEU . 1.9 t-20 -78.49 -50.93 10.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -45.16 148.45 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -112.81 -32.48 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.393 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.53 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.7 mp -67.71 -60.27 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.454 HD12 ' HB3' ' A' ' 76' ' ' ARG . 3.5 mm 58.59 101.98 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.592 ' ND2' HG23 ' A' ' 31' ' ' VAL . 2.3 p30 -157.25 -176.08 5.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -52.63 -35.79 55.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.266 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 0.4 OUTLIER -59.29 -64.61 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.489 1.118 . . . . 0.0 110.31 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.768 HG12 HD22 ' A' ' 21' ' ' LEU . 61.8 t -39.82 -50.01 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.614 HD23 ' HG ' ' A' ' 36' ' ' LEU . 1.2 tt -59.86 -46.09 90.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 85.9 m-20 -59.33 -57.68 11.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.77 -57.45 12.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.762 ' HE1' HD11 ' A' ' 21' ' ' LEU . 7.5 tmm? -49.75 -49.16 49.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.614 ' HG ' HD23 ' A' ' 32' ' ' LEU . 7.1 mt -43.04 -56.37 3.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.59 -60.95 1.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 81.1 mm-40 -47.62 -35.01 8.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.102 . . . . 0.0 110.282 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.447 ' N ' ' O ' ' A' ' 36' ' ' LEU . 59.5 t -77.22 -57.98 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.409 ' C ' ' O ' ' A' ' 39' ' ' VAL . 86.3 m -41.44 -39.7 1.57 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 108.294 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.673 HG22 ' CD ' ' A' ' 45' ' ' GLU . 5.8 m -52.94 -55.74 21.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.392 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.56 -50.97 9.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.6 mm? -58.0 -47.67 82.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.457 HD21 HD13 ' A' ' 50' ' ' ILE . 12.2 mt -61.27 -35.01 76.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.673 ' CD ' HG22 ' A' ' 41' ' ' THR . 41.6 mt-10 -80.87 4.92 17.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -92.54 -60.63 1.78 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.5 OUTLIER 159.65 -26.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.63 ' CG2' HG23 ' A' ' 53' ' ' VAL . 9.8 m -44.04 166.79 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -83.67 150.08 26.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.571 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.6 tp -59.92 -40.52 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.571 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.2 OUTLIER -62.82 -43.42 98.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -59.89 -45.81 91.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.63 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.8 t -63.54 -16.56 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 9.3 mttt -80.93 -39.41 26.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.6 mm100 -79.86 -14.74 58.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -73.81 -66.25 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 56' ' ' LEU . 1.7 ptt85 -38.2 -57.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.445 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -52.89 -55.99 19.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.445 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 1.4 m-20 -50.71 -34.62 27.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.793 HG22 ' HG3' ' A' ' 86' ' ' GLU . 24.7 t -74.73 -55.85 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.25 -40.53 11.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.67 -37.72 73.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -65.45 -14.59 61.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.64 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -105.0 -157.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.64 ' H ' HG22 ' A' ' 64' ' ' ILE . 2.2 t0 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.454 ' HB3' HD12 ' A' ' 27' ' ' ILE . 26.0 ptt180 . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 9.0 ttmt -79.96 -64.77 1.11 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.412 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 4.6 ptm -53.4 -29.31 34.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.506 HD11 HG21 ' A' ' 64' ' ' ILE . 15.5 mt -61.53 -54.9 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.09 -28.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.289 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 82' ' ' ALA . 2.2 t-160 -92.88 -51.81 4.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.595 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.62 -58.98 1.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 73.8 t -52.22 -65.32 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -43.82 -47.52 8.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.971 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.57 -56.99 14.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.793 ' HG3' HG22 ' A' ' 60' ' ' VAL . 7.7 mm-40 -48.39 -48.31 36.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.265 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 83.6 mt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.27 -74.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -42.73 -33.09 1.5 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.116 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -41.93 65.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 0.756 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' LEU . 13.8 mttt -61.03 -35.26 76.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 11.4 mt -83.51 -49.82 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.4 m -38.4 -58.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.425 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.92 -44.68 50.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -55.72 -38.66 70.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 44.3 mt -66.38 -46.36 76.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.427 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -61.52 -39.52 91.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.37 -27.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.845 HD22 ' CG1' ' A' ' 31' ' ' VAL . 7.2 mt -84.03 -55.85 3.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 30.2 t -49.3 -30.43 7.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.994 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -81.49 -30.42 33.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -69.57 169.37 12.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -124.16 -43.75 2.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.413 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.51 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -56.79 -67.47 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.58 HD12 ' HB3' ' A' ' 76' ' ' ARG . 4.6 mm 61.42 99.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.499 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.4 p30 -152.85 -157.74 0.82 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -60.6 -61.04 2.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -39.16 -56.12 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.845 ' CG1' HD22 ' A' ' 21' ' ' LEU . 72.4 t -44.46 -71.12 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.63 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.5 OUTLIER -41.75 -53.15 3.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -53.1 -60.2 3.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -52.91 -61.47 2.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.337 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.838 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.0 tmm? -48.08 -50.11 29.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.693 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -42.14 -56.65 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -45.09 -59.65 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 29.4 mm-40 -47.65 -33.52 6.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.452 ' O ' ' HB3' ' A' ' 42' ' ' ALA . 58.0 t -79.23 -59.68 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.405 ' C ' ' O ' ' A' ' 39' ' ' VAL . 59.9 m -41.65 -55.25 3.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.4 ' O ' ' N ' ' A' ' 45' ' ' GLU . 1.1 m -40.93 -50.1 3.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.88 -47.95 31.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.495 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.6 mm? -60.37 -41.15 93.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -67.99 -36.49 80.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 41' ' ' THR . 70.0 mt-10 -78.48 2.29 19.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.829 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -107.77 -91.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.414 ' OD1' ' O ' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -173.42 74.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.847 HG12 HG23 ' A' ' 53' ' ' VAL . 66.3 t -140.3 149.65 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.622 ' HB2' HD12 ' A' ' 52' ' ' LEU . 7.8 t-20 -74.66 151.02 39.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.609 HG23 ' CD ' ' A' ' 51' ' ' LYS . 2.0 tp -61.88 -40.23 86.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.609 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -62.31 -40.03 94.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 0.0 109.287 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.622 HD12 ' HB2' ' A' ' 49' ' ' ASN . 10.9 mt -70.77 -49.37 47.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.359 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.847 HG23 HG12 ' A' ' 48' ' ' VAL . 7.1 t -57.91 -24.65 23.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.439 ' HA ' ' CD ' ' A' ' 57' ' ' ARG . 13.1 mtpp -90.07 -20.31 23.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.115 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.551 ' CD ' HD23 ' A' ' 52' ' ' LEU . 1.7 pt20 -88.98 -14.25 36.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.307 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.477 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.9 OUTLIER -82.59 -54.97 4.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.477 ' N ' HD23 ' A' ' 56' ' ' LEU . 11.2 ptp180 -40.51 -52.84 2.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.412 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.8 pt-20 -59.82 -57.09 14.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.412 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -49.98 -31.45 12.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.693 HG11 HD21 ' A' ' 36' ' ' LEU . 9.9 t -73.75 -67.97 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.493 ' HG2' HD22 ' A' ' 32' ' ' LEU . 7.4 mtmt -44.51 -37.76 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.68 -41.45 88.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.005 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.499 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -57.24 -22.8 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.702 ' HA ' ' HE1' ' A' ' 78' ' ' MET . 1.3 mm -99.09 -149.36 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.568 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t0 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.58 ' HB3' HD12 ' A' ' 27' ' ' ILE . 5.2 ptt180 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.255 -0.276 . . . . 0.0 110.255 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -79.6 -71.56 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.095 . . . . 0.0 109.277 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.702 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 11.7 ptm -52.14 -28.33 17.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.422 ' N ' ' HG3' ' A' ' 78' ' ' MET . 66.4 mt -63.84 -53.86 39.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -39.74 -32.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 19.1 t-80 -90.42 -55.17 3.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.556 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.79 -58.16 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 84.1 t -41.74 -71.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.2 m-85 -44.68 -38.46 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 8.0 tptt -55.15 -39.83 69.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.274 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.415 ' HG2' HG23 ' A' ' 60' ' ' VAL . 0.5 OUTLIER -70.97 -16.48 62.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.457 HD22 HD11 ' A' ' 43' ' ' LEU . 47.0 mt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.493 HD23 ' HA ' ' A' ' 10' ' ' LEU . 5.9 mt -52.44 -82.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.69 -30.41 2.24 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -36.34 77.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 110.33 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 mtpp -61.72 -60.86 3.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.787 HD11 ' CD2' ' A' ' 43' ' ' LEU . 42.0 mt -61.04 -45.05 99.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.1 m -39.84 -46.89 2.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.369 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.59 -41.37 84.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.004 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.57 -59.93 3.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 38.8 mt -56.35 -33.8 66.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 1.163 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.401 ' C ' ' N ' ' A' ' 21' ' ' LEU . 1.9 ttt180 -67.51 -48.51 66.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -45.93 -25.65 0.58 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 110.034 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.774 HD11 ' CE ' ' A' ' 35' ' ' MET . 13.1 mt -74.63 -54.25 7.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.3 t -53.88 -24.73 16.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 20.2 t30 -79.96 -27.19 39.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -82.16 -177.43 6.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -143.25 -45.5 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.438 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.541 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.1 mp -46.47 -49.31 6.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.469 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.4 mm 45.88 93.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.46 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.8 p30 -145.77 -159.3 0.99 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -62.24 -51.58 67.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.3 tp10 -46.82 -59.46 3.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.69 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.0 t -39.58 -70.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.45 -64.21 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.2 t30 -42.18 -58.6 2.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -50.39 -54.53 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.774 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -51.34 -46.96 62.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.996 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 61' ' ' LYS . 15.1 mt -53.65 -30.93 45.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.56 -35.06 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 54.0 mm-40 -85.87 -22.83 27.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 35' ' ' MET . 67.9 t -86.08 -60.11 2.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 39' ' ' VAL . 12.4 p -41.89 -35.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 108.338 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.761 HG22 ' OE1' ' A' ' 45' ' ' GLU . 4.1 m -59.29 -56.76 17.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.47 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.74 -53.01 12.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.787 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -56.19 -46.29 79.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.487 HD21 HD13 ' A' ' 50' ' ' ILE . 12.6 mt -62.61 -34.89 77.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.761 ' OE1' HG22 ' A' ' 41' ' ' THR . 40.2 mt-10 -83.62 4.46 28.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.04 -64.59 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 48' ' ' VAL . 0.8 OUTLIER 170.68 -33.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.801 HG12 HG23 ' A' ' 53' ' ' VAL . 13.7 t -39.41 139.9 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -64.52 151.42 44.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.586 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.7 tp -62.68 -40.11 87.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.586 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.7 mptt -62.73 -43.73 98.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.63 -47.06 87.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.801 HG23 HG12 ' A' ' 48' ' ' VAL . 11.0 t -63.67 -15.73 17.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.333 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 23.1 mttt -83.79 -27.86 28.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.404 ' HA ' ' CD ' ' A' ' 58' ' ' GLU . 10.5 mm100 -94.48 -13.87 25.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.248 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -75.56 -58.45 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 56' ' ' LEU . 7.1 ptt85 -38.02 -56.89 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.409 ' C ' ' N ' ' A' ' 60' ' ' VAL . 6.2 pt-20 -58.88 -57.24 13.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.408 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -46.22 -26.63 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.694 HG22 ' HG3' ' A' ' 86' ' ' GLU . 78.0 t -88.71 -54.41 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.405 ' HG3' HD11 ' A' ' 36' ' ' LEU . 3.9 mtmt -54.54 -22.97 14.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.6 -30.72 57.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.05 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.683 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.61 -12.84 60.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.716 ' N ' HD13 ' A' ' 64' ' ' ILE . 0.9 OUTLIER -97.79 -154.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.612 ' H ' HG22 ' A' ' 64' ' ' ILE . 13.2 t0 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.469 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 5.3 mmm180 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -60.01 -71.72 0.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.2 ptm -51.11 -28.03 9.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.405 ' C ' ' N ' ' A' ' 81' ' ' HIS . 37.8 mt -71.88 -62.13 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -44.7 -26.11 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.336 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.405 ' N ' ' C ' ' A' ' 79' ' ' ILE . 2.2 t-80 -89.51 -51.92 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.594 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -48.54 -47.18 39.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 86.4 t -60.74 -65.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -47.6 -49.89 25.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.975 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -22.16 31.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.694 ' HG3' HG22 ' A' ' 60' ' ' VAL . 17.4 mm-40 -94.93 -28.05 15.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.145 . . . . 0.0 110.311 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.414 ' CD1' HG12 ' A' ' 83' ' ' VAL . 90.1 mt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.261 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 10' ' ' LEU . 9.9 mt -60.04 -66.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.81 -20.51 8.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.79 -33.36 21.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 0.766 . . . . 0.0 110.302 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.5 mtpp -69.13 -21.11 64.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.619 HD13 HD11 ' A' ' 87' ' ' LEU . 34.6 mt -97.62 -41.98 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -43.9 -50.29 8.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.7 m -59.41 -35.47 74.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.468 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -65.38 -48.0 74.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.548 HD13 ' O ' ' A' ' 80' ' ' GLN . 80.4 mt -70.8 -32.45 69.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 22.1 mmt180 -73.56 -27.43 61.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.12 -40.1 76.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.954 HD11 ' HE1' ' A' ' 35' ' ' MET . 11.7 mt -59.54 -59.17 5.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.7 t -39.88 -30.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.965 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.423 ' N ' ' C ' ' A' ' 21' ' ' LEU . 14.2 t30 -81.51 -49.6 10.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -52.57 151.43 4.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 95.0 m -117.37 -35.77 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.553 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -63.73 -56.92 14.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.447 ' CD1' ' HG2' ' A' ' 76' ' ' ARG . 5.5 mm 54.56 103.0 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 41.7 p30 -150.76 -175.02 4.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -55.6 -41.96 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.65 -50.64 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.588 ' CG1' HD22 ' A' ' 21' ' ' LEU . 45.3 t -48.62 -71.04 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.638 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.3 OUTLIER -44.14 -48.63 9.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -55.23 -52.07 64.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.525 1.14 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.2 -59.71 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.954 ' HE1' HD11 ' A' ' 21' ' ' LEU . 8.1 tmm? -50.08 -42.81 50.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.944 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.64 HD13 ' HB2' ' A' ' 57' ' ' ARG . 8.0 mt -48.24 -55.11 11.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.52 -43.91 25.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 40.6 mm-40 -62.92 -29.36 70.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 110.31 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 36' ' ' LEU . 65.2 t -84.37 -57.72 4.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' VAL . 55.2 m -41.81 -37.8 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 108.303 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.447 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 1.1 m -52.89 -58.19 7.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -41.1 -47.67 3.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.493 ' HG ' HD13 ' A' ' 56' ' ' LEU . 1.2 mm? -62.04 -47.31 85.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.569 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -62.79 -29.64 70.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.447 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 70.6 mt-10 -83.12 4.39 26.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 110.306 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.432 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.51 -77.5 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 2.7 m-20 163.65 43.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.767 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.1 m -103.41 -178.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.449 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 34.3 t30 -98.37 123.25 42.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.531 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.1 -56.22 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.531 ' N ' HG23 ' A' ' 50' ' ' ILE . 3.9 mptt -46.4 -49.25 18.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.634 HD22 ' NE2' ' A' ' 55' ' ' GLN . 1.8 mm? -59.75 -45.28 92.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.767 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.2 t -55.02 -21.23 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.417 ' HG3' ' NE ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -83.47 -21.26 32.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.634 ' NE2' HD22 ' A' ' 52' ' ' LEU . 29.3 mt-30 -87.96 -14.12 39.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.614 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -74.53 -66.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.64 ' HB2' HD13 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -38.97 -58.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.253 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.429 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -50.15 -51.56 42.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -56.37 -31.87 64.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.47 HG11 HG22 ' A' ' 83' ' ' VAL . 55.2 t -77.74 -57.14 6.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.604 ' HG3' HD11 ' A' ' 36' ' ' LEU . 16.7 mtpt -51.93 -28.4 16.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.85 -27.27 62.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -75.29 -17.34 60.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 109.262 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.63 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -106.25 -157.29 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.142 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.63 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.1 t70 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.447 ' HG2' ' CD1' ' A' ' 27' ' ' ILE . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.416 ' O ' ' N ' ' A' ' 80' ' ' GLN . 23.1 mmtt -63.45 -70.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 13.4 ptm -49.59 -26.42 3.56 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.419 ' N ' ' HG3' ' A' ' 78' ' ' MET . 21.2 mt -72.74 -32.27 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.548 ' O ' HD13 ' A' ' 18' ' ' LEU . 1.4 mt-30 -69.39 -36.53 76.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -84.98 -43.68 13.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.649 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.44 -63.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.265 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.47 HG22 HG11 ' A' ' 60' ' ' VAL . 88.6 t -45.5 -64.0 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.247 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -45.27 -43.57 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.78 -51.3 29.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -60.88 -43.14 98.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 110.306 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.619 HD11 HD13 ' A' ' 14' ' ' ILE . 7.4 mt . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.505 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.6 mt -60.74 -69.15 0.24 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -51.69 -23.74 10.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.482 1.114 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 16.1 mtt180 -74.09 -24.0 59.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 0.791 . . . . 0.0 110.282 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -73.8 -41.18 62.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' ALA . 38.1 mt -82.51 -43.99 19.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 4.6 m -46.03 -26.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.81 -37.78 23.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.961 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.24 -59.82 4.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.513 HD13 ' CA ' ' A' ' 80' ' ' GLN . 72.9 mt -52.03 -33.69 39.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.64 -49.18 78.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -46.44 -27.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.816 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.9 mt -76.82 -57.29 3.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 2.1 t -48.36 -27.84 2.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 41.7 m-20 -90.96 -29.2 17.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -62.76 136.27 57.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -101.49 -27.47 13.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.425 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 41.8 mm -77.32 -69.22 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.437 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.7 mm 62.8 104.19 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.57 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.2 p30 -159.42 -166.36 1.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -52.57 -43.72 65.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.56 -65.76 0.56 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.622 ' CG1' HD22 ' A' ' 21' ' ' LEU . 59.3 t -39.35 -57.1 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.41 -48.39 71.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -57.32 -60.02 4.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -60.78 2.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.816 ' CE ' HD11 ' A' ' 21' ' ' LEU . 3.6 tmm? -46.97 -51.97 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.474 HD11 ' HG3' ' A' ' 61' ' ' LYS . 7.1 mt -40.35 -56.16 2.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.5 ttpp -46.07 -56.9 4.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -50.09 -31.62 13.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 83' ' ' VAL . 55.5 t -81.42 -62.99 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 59.6 m -41.87 -44.79 3.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.295 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.1 m -50.23 -51.75 41.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.28 -46.72 12.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.475 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.3 mm? -62.7 -50.23 71.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.336 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.85 -34.35 71.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 76.3 mt-10 -76.25 -0.76 23.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.71 -84.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 26.8 t70 175.6 72.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.811 HG12 HG23 ' A' ' 53' ' ' VAL . 94.5 t -133.72 165.37 32.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.506 ' N ' HG12 ' A' ' 48' ' ' VAL . 2.1 t-20 -84.85 143.93 28.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.3 tp -69.79 -38.12 75.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 8.6 mmtp -62.72 -37.8 87.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -81.66 -46.2 14.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.811 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -51.06 -32.14 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.416 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -77.12 -27.16 53.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -80.11 -13.21 59.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.314 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.652 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -80.59 -63.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.652 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.7 ptp180 -38.66 -50.71 1.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.457 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.9 OUTLIER -58.52 -55.55 33.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.457 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -54.71 -31.33 57.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.489 HG11 HG22 ' A' ' 83' ' ' VAL . 51.2 t -73.65 -45.84 49.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.474 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -59.27 -29.3 67.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.76 -11.6 60.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 1.016 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -104.92 29.39 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 1.016 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -136.86 -165.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.699 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.437 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 2.0 mtm-85 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.43 -71.86 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 8.4 ptm -54.69 -18.01 4.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.495 HG12 HG23 ' A' ' 64' ' ' ILE . 47.4 mt -84.98 -29.72 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.362 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.513 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.04 -27.23 63.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.418 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 0.2 OUTLIER -92.58 -36.98 12.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.559 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.0 -56.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 39' ' ' VAL . 97.3 t -61.02 -62.14 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.59 -49.38 4.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 111.023 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.43 -60.48 1.71 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.86 -47.16 31.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.983 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 10' ' ' LEU . 11.1 mt -58.13 -67.07 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.03 -21.13 16.51 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.123 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -78.25 -26.16 47.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 0.741 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.4 mtpp -69.56 -38.57 77.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.3 mt -82.56 -47.66 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.2 m -43.76 -31.22 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 20' ' ' SER . 0.2 OUTLIER -81.26 -40.13 24.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.042 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.43 -53.64 55.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.464 HD13 ' CA ' ' A' ' 80' ' ' GLN . 41.4 mt -59.94 -47.78 84.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.359 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -61.82 -26.63 68.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -56.65 -17.97 10.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.995 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.937 HD11 ' SD ' ' A' ' 35' ' ' MET . 3.2 mt -93.24 -57.89 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 20.7 t -40.02 -32.71 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.959 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -85.24 -44.99 12.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -53.96 153.26 4.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.0 m -112.18 -34.81 5.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 48.9 mm -60.68 -74.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.452 ' CD1' ' HB3' ' A' ' 21' ' ' LEU . 3.2 mm 65.33 95.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.613 ' OD1' HG23 ' A' ' 31' ' ' VAL . 8.7 p30 -145.25 -175.86 4.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -60.19 -18.24 46.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -78.19 -45.91 21.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.56 1.162 . . . . 0.0 110.268 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.86 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.6 t -54.43 -55.83 13.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -54.58 -40.77 69.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 95.8 m-20 -63.11 -46.67 86.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -66.62 -60.35 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.937 ' SD ' HD11 ' A' ' 21' ' ' LEU . 29.8 ttp -48.09 -42.79 29.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.466 ' HA ' HD23 ' A' ' 36' ' ' LEU . 7.9 mt -49.04 -54.98 13.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -45.57 -54.81 7.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -55.3 -27.25 45.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.67 HG23 ' O ' ' A' ' 35' ' ' MET . 52.8 t -83.75 -63.34 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 36' ' ' LEU . 78.5 m -42.15 -29.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 108.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.436 ' N ' ' C ' ' A' ' 39' ' ' VAL . 11.8 m -66.32 -53.69 33.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 110.463 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.69 -52.08 14.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.485 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.3 mm? -57.18 -48.36 78.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.823 HD21 HD13 ' A' ' 50' ' ' ILE . 16.3 mt -59.49 -38.05 79.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -79.91 3.56 19.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.86 -57.49 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.496 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 3.1 m-20 156.7 -25.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.825 HG12 HG23 ' A' ' 53' ' ' VAL . 48.7 t -40.37 158.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -78.77 140.97 38.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.823 HD13 HD21 ' A' ' 44' ' ' LEU . 1.9 tp -69.09 -38.68 78.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.503 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.4 mptt -61.24 -38.19 85.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -78.46 -42.88 28.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.825 HG23 HG12 ' A' ' 48' ' ' VAL . 2.2 t -55.43 -22.36 11.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 36.1 mttt -80.26 -17.42 52.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -94.38 -16.41 23.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.679 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.7 OUTLIER -77.24 -50.82 12.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 17.5 ptt180 -45.5 -54.34 7.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.405 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.4 pt-20 -60.81 -57.16 13.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.405 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -48.2 -30.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.33 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 56' ' ' LEU . 58.5 t -76.39 -65.67 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.466 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -45.27 -41.1 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 9.3 t -60.08 -39.4 85.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.993 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.492 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -63.34 -13.62 41.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.552 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -100.08 -149.15 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.552 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.6 t0 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.11 -71.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 14.7 ptm -48.11 -26.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.418 ' N ' ' HG3' ' A' ' 78' ' ' MET . 10.7 mt -77.72 -40.32 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.464 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -64.46 -21.37 66.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -92.16 -47.07 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.567 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.16 -47.34 9.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.8 t -62.82 -48.6 87.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -54.76 -34.74 62.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.3 -44.96 96.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -68.17 -8.91 42.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.453 ' CD2' HD11 ' A' ' 43' ' ' LEU . 72.5 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.421 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.11 -77.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.78 -25.76 1.66 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.1 -41.41 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 0.0 110.318 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.4 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.0 mtpt -58.27 -50.13 74.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.614 HD11 ' CD2' ' A' ' 43' ' ' LEU . 13.1 mt -68.35 -45.79 81.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -40.3 -58.42 1.52 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 110.419 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -39.58 61.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.962 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.644 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -61.3 -52.59 64.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.482 HD21 HG11 ' A' ' 83' ' ' VAL . 55.9 mt -65.69 -33.89 76.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.0 mmt180 -70.63 -33.96 71.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.14 -28.65 58.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.758 HD11 ' CE ' ' A' ' 35' ' ' MET . 11.1 mt -76.06 -50.84 13.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.86 -18.1 29.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 52.6 m-20 -98.01 -16.72 19.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -88.84 137.27 32.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -86.61 -32.04 20.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.447 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.474 ' O ' HG21 ' A' ' 31' ' ' VAL . 22.2 mm -105.48 126.3 60.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.56 HD11 ' HD3' ' A' ' 76' ' ' ARG . 3.5 mm -112.91 85.27 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.419 ' OD1' HG23 ' A' ' 31' ' ' VAL . 54.2 p30 -112.83 178.91 4.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 30' ' ' GLU . 0.9 OUTLIER -48.83 -56.93 7.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' VAL . 0.8 OUTLIER -38.54 -59.26 0.94 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.712 ' CG1' HD22 ' A' ' 21' ' ' LEU . 71.7 t -39.62 -71.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.63 -64.15 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.3 t30 -41.34 -56.63 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -57.63 10.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.758 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -48.62 -49.91 35.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 110.978 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.403 HD11 ' HG3' ' A' ' 61' ' ' LYS . 17.0 mt -51.94 -23.43 4.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.31 -32.92 61.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 35' ' ' MET . 19.2 mm-40 -85.71 -25.6 26.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.423 HG13 HD13 ' A' ' 14' ' ' ILE . 79.4 t -84.32 -60.08 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.477 ' O ' HD12 ' A' ' 44' ' ' LEU . 13.6 p -44.74 -27.91 0.56 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.433 ' O ' ' N ' ' A' ' 45' ' ' GLU . 3.3 m -65.65 -58.04 6.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.16 -50.37 6.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.614 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.2 mm? -59.87 -51.88 67.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.477 HD12 ' O ' ' A' ' 40' ' ' CYS . 7.4 mt -56.81 -32.59 65.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 41' ' ' THR . 1.9 mt-10 -83.63 4.35 28.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.37 -51.93 3.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 2.5 m-20 156.74 -26.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.725 HG12 HG23 ' A' ' 53' ' ' VAL . 18.7 t -40.54 150.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.431 ' HB3' HD23 ' A' ' 52' ' ' LEU . 3.6 t-20 -76.4 138.92 40.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.595 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.5 tp -51.17 -41.39 23.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.595 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -62.84 -44.94 94.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.431 HD23 ' HB3' ' A' ' 49' ' ' ASN . 0.8 OUTLIER -58.24 -43.37 87.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.725 HG23 HG12 ' A' ' 48' ' ' VAL . 11.3 t -67.59 -19.63 25.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -76.15 -25.23 55.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.4 mm100 -94.17 -15.3 24.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.415 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -75.15 -65.4 0.89 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 109.264 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -37.93 -59.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.3 -53.76 20.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -56.27 -39.27 72.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 34.6 t -65.3 -61.25 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.403 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.4 mtmt -44.56 -41.7 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 8.8 t -61.08 -47.67 85.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.61 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -52.1 -24.89 7.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.763 ' N ' HD13 ' A' ' 64' ' ' ILE . 1.0 OUTLIER -90.91 -144.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.534 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.56 ' HD3' HD11 ' A' ' 27' ' ' ILE . 3.7 mtm-85 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 14.7 mmmt -63.26 -71.55 0.16 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.472 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 13.6 ptm -49.09 -24.44 1.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 29.0 mt -74.9 -59.26 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -46.18 -26.14 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.259 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.435 ' O ' ' N ' ' A' ' 85' ' ' LYS . 1.0 OUTLIER -92.98 -50.9 5.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.618 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -47.89 -45.11 30.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.482 HG11 HD21 ' A' ' 18' ' ' LEU . 57.7 t -63.85 -66.58 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . 0.919 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.2 m-85 -51.72 -20.32 2.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . 0.449 ' C ' ' N ' ' A' ' 87' ' ' LEU . 0.1 OUTLIER -75.37 -70.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 59.4 mm-40 -38.77 -29.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.342 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.919 HD12 ' HA ' ' A' ' 84' ' ' PHE . 98.3 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.487 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.2 mt -52.7 -76.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.78 -25.79 3.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.94 -37.79 86.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 0.772 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -62.12 -49.44 75.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.833 HD13 HD11 ' A' ' 87' ' ' LEU . 36.7 mt -70.98 -45.13 74.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.5 m -40.85 -42.21 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.56 -43.68 84.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -51.55 -60.67 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.774 HD21 HG11 ' A' ' 83' ' ' VAL . 71.3 mt -52.78 -37.71 60.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.43 -46.59 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 13.9 t -45.95 -34.72 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.968 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.798 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.7 mt -71.7 -59.97 2.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.2 t -46.92 -27.8 1.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.033 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 37.5 m-80 -110.62 41.11 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.35 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -115.66 145.92 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.5 m -93.2 -43.78 8.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 24.1 mm -105.79 123.07 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.77 92.95 2.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.123 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.545 ' OD1' HG23 ' A' ' 31' ' ' VAL . 27.9 p30 -131.75 169.94 15.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 30' ' ' GLU . 11.1 tt0 -45.05 -53.05 8.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -37.8 -57.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.41 1.069 . . . . 0.0 110.275 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.545 HG23 ' OD1' ' A' ' 28' ' ' ASN . 69.9 t -40.1 -71.04 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.436 HD23 ' HE3' ' A' ' 35' ' ' MET . 0.6 OUTLIER -44.72 -63.94 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -41.14 -52.99 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.331 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -58.8 -58.4 8.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.798 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -42.78 -49.25 5.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.992 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.832 HD11 ' HG3' ' A' ' 61' ' ' LYS . 21.8 mt -49.68 -37.63 29.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -61.13 -30.61 70.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 15.7 mm-40 -87.35 -27.18 22.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.247 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 61.2 t -81.6 -61.16 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.464 ' HB2' HG13 ' A' ' 53' ' ' VAL . 14.5 p -41.79 -40.14 1.96 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.441 HG22 ' CD ' ' A' ' 45' ' ' GLU . 15.9 m -53.8 -55.17 28.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.448 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.463 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.63 -51.06 9.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.488 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.67 -44.44 90.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.09 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.411 HD11 HG11 ' A' ' 53' ' ' VAL . 8.2 mt -64.46 -31.79 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.441 ' CD ' HG22 ' A' ' 41' ' ' THR . 68.6 mt-10 -79.72 4.19 17.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.97 -83.6 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 1.8 m-20 167.17 42.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.776 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.9 m -96.69 -174.26 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.429 ' O ' ' N ' ' A' ' 52' ' ' LEU . 6.9 t-20 -101.28 124.02 46.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.517 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.18 -55.13 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.372 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.517 ' N ' HG23 ' A' ' 50' ' ' ILE . 10.2 mmtm -46.89 -48.94 21.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 49' ' ' ASN . 1.0 OUTLIER -61.61 -38.66 88.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.339 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.776 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.9 t -65.33 -25.27 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -86.03 -29.15 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -83.62 -14.07 52.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.176 . . . . 0.0 110.327 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.592 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -84.53 -58.86 2.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.592 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.2 ptp180 -39.19 -50.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 8.6 pt-20 -64.66 -56.42 13.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.3 -42.88 15.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.425 ' O ' ' HB3' ' A' ' 63' ' ' ALA . 3.1 t -59.07 -63.49 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.832 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.2 mtmp? -49.86 -38.8 36.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.78 -29.67 70.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.986 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.572 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.49 -14.91 62.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.625 HG23 ' CE ' ' A' ' 78' ' ' MET . 1.4 mm -108.5 -147.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.527 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.4 t0 . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 4.1 mtpt -65.08 -70.73 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.625 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.9 ptm -56.16 -21.75 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 111.017 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.407 ' N ' ' HG3' ' A' ' 78' ' ' MET . 40.9 mt -74.38 -47.63 39.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -49.63 -25.96 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -92.93 -54.05 3.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.604 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -43.78 -59.14 2.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.774 HG11 HD21 ' A' ' 18' ' ' LEU . 76.2 t -42.08 -70.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -43.04 -44.75 4.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 111.023 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.73 -68.35 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 72.6 mm-40 -42.71 -48.16 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 110.315 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.833 HD11 HD13 ' A' ' 14' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.1 mt -54.98 -73.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.98 -29.09 1.99 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -54.46 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.234 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.487 ' HE3' HD23 ' A' ' 10' ' ' LEU . 5.0 mttm -46.99 -39.62 12.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.501 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 23.5 mt -77.29 -43.53 30.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 84.3 m -42.51 -56.0 3.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 0.0 110.398 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.43 -35.38 72.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.562 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -62.93 -53.85 47.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.9 mt -66.2 -36.55 83.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -70.04 -27.22 64.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.107 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.35 -36.25 77.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.844 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.5 mt -67.78 -52.15 40.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.251 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.3 -27.33 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.5 m-20 -104.83 24.27 12.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -112.09 152.03 28.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.269 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -113.52 -30.36 6.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 27' ' ' ILE . 4.0 mp -69.27 -69.72 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 26' ' ' ILE . 3.0 mm 56.19 106.13 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.403 ' OD1' ' C ' ' A' ' 28' ' ' ASN . 56.0 p30 -165.52 -169.05 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -59.62 -39.69 85.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -58.16 -50.62 72.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 110.28 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.658 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.5 t -49.8 -71.1 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.334 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.762 HD11 HG13 ' A' ' 64' ' ' ILE . 1.3 tt -40.55 -46.59 2.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -61.13 -49.4 77.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -64.69 -68.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.844 ' CE ' HD11 ' A' ' 21' ' ' LEU . 5.2 tmm? -39.62 -36.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.501 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -55.84 -51.03 68.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.0 OUTLIER -49.74 -32.31 13.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 33.5 mm-40 -77.99 -27.86 49.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 110.29 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.437 ' N ' ' O ' ' A' ' 36' ' ' LEU . 95.8 t -83.63 -59.36 2.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.47 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.7 p -42.35 -39.47 2.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.947 HG22 ' OE1' ' A' ' 45' ' ' GLU . 3.0 m -51.06 -55.9 15.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.433 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.428 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.38 -47.51 13.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.595 ' O ' HG22 ' A' ' 48' ' ' VAL . 1.2 mm? -61.38 -35.44 77.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.48 HD12 ' HA ' ' A' ' 41' ' ' THR . 11.1 mt -75.04 -32.46 61.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.947 ' OE1' HG22 ' A' ' 41' ' ' THR . 31.4 mt-10 -81.73 5.15 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -93.96 -82.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 171.63 40.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.7 ' CG2' HG23 ' A' ' 53' ' ' VAL . 5.2 m -108.39 175.79 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -86.68 147.34 25.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.641 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.7 tp -60.86 -40.37 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.641 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -64.61 -45.58 86.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.242 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 82.5 mt -55.86 -51.13 68.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.7 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.9 t -55.59 -18.73 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.414 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 3.4 tttt -85.3 -18.64 33.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' LEU . 19.9 mt-30 -92.02 -14.2 29.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.768 HD12 ' HG3' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -81.58 -45.03 16.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.414 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 15.3 ptp180 -55.51 -52.75 62.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.463 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -54.6 -54.11 45.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.463 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -57.4 -23.81 51.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.501 HG11 HD21 ' A' ' 36' ' ' LEU . 3.9 t -84.26 -66.9 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.462 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 13.7 mtmt -48.26 -46.46 35.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 7.9 t -56.18 -28.28 57.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.014 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.635 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.18 -16.17 59.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.762 HG13 HD11 ' A' ' 32' ' ' LEU . 1.1 mm -105.86 -157.37 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.614 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.2 mtt180 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.351 -0.24 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.432 ' HG2' ' N ' ' A' ' 78' ' ' MET . 2.7 ttmm -74.08 -67.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.613 ' HE1' HG23 ' A' ' 64' ' ' ILE . 8.4 ptm -54.14 -18.45 3.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.409 ' O ' HG23 ' A' ' 83' ' ' VAL . 73.3 mt -85.77 -50.14 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -53.91 -22.62 10.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.327 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -93.03 -61.67 1.53 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.606 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.38 -51.05 3.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.409 HG23 ' O ' ' A' ' 79' ' ' ILE . 69.1 t -51.73 -70.0 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -51.4 -27.75 10.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.06 -23.14 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.768 ' HG3' HD12 ' A' ' 56' ' ' LEU . 12.7 tp10 -90.03 -15.79 31.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.488 HD11 ' CD1' ' A' ' 14' ' ' ILE . 3.9 mt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.405 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.81 HD11 ' HB2' ' A' ' 46' ' ' ALA . 3.3 mm? -42.59 -80.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -44.98 -29.61 2.18 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.66 -39.54 76.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.574 0.808 . . . . 0.0 110.324 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 mttp -64.05 -51.89 61.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 HD11 ' A' ' 87' ' ' LEU . 52.6 mt -68.27 -42.82 84.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.497 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.0 OUTLIER -38.82 -54.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.423 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -62.65 -44.55 95.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.982 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -47.83 -71.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.652 HD21 HG11 ' A' ' 83' ' ' VAL . 53.9 mt -49.58 -25.93 3.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.447 ' CB ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -65.84 -44.11 86.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.85 -41.72 7.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.005 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.678 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.9 mt -62.66 -56.99 12.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.3 t -50.68 -24.02 3.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.093 . . . . 0.0 109.998 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 64.6 m-20 -121.52 44.29 2.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.46 158.97 18.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -118.2 -38.21 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.352 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.448 HG22 ' ND2' ' A' ' 28' ' ' ASN . 38.4 mm -75.78 -69.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.4 mm 63.24 96.94 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.448 ' ND2' HG22 ' A' ' 26' ' ' ILE . 1.9 p30 -165.41 174.77 9.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -38.24 -34.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.582 1.176 . . . . 0.0 110.314 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 1.0 OUTLIER -61.39 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.663 ' CG1' HD22 ' A' ' 21' ' ' LEU . 87.3 t -40.01 -52.98 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.511 HD23 ' HE3' ' A' ' 35' ' ' MET . 0.5 OUTLIER -57.66 -44.34 85.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 93.5 m-20 -62.35 -57.77 10.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.6 -62.28 1.84 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.678 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.5 tmm? -45.13 -48.97 12.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.495 HD11 ' HG3' ' A' ' 61' ' ' LYS . 6.8 mt -42.92 -55.02 3.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -55.01 12.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -51.09 -37.3 44.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 48.8 t -76.48 -65.15 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 55.8 m -41.55 -36.02 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 108.358 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.581 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.4 m -56.18 -54.72 41.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.454 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.91 -48.07 16.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.652 ' HB3' HG11 ' A' ' 48' ' ' VAL . 1.1 mm? -60.67 -52.42 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.273 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 17.0 mt -56.55 -38.0 71.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.581 ' OE1' HG22 ' A' ' 41' ' ' THR . 62.0 mt-10 -77.36 1.08 20.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.81 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -98.78 -72.24 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 9.3 m-20 165.49 71.45 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.795 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -143.9 163.6 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.453 ' N ' HG22 ' A' ' 48' ' ' VAL . 47.9 t30 -79.89 156.54 27.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.425 HG22 ' H ' ' A' ' 50' ' ' ILE . 2.0 tp -84.06 -40.02 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.423 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 7.9 mmtp -59.95 -37.07 78.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.813 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -80.6 -46.18 16.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.795 HG23 HG22 ' A' ' 48' ' ' VAL . 2.2 t -54.34 -22.01 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.6 -24.67 38.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.408 ' O ' ' HG3' ' A' ' 58' ' ' GLU . 0.0 OUTLIER -87.3 -12.55 46.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.628 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -78.85 -55.74 4.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.628 ' N ' HD23 ' A' ' 56' ' ' LEU . 14.6 ptp180 -46.05 -53.66 9.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.408 ' HG3' ' O ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -54.5 -47.27 73.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.339 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 -63.85 -20.98 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.614 HG23 ' O ' ' A' ' 56' ' ' LEU . 69.6 t -86.95 -42.57 15.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.495 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -64.22 -21.58 66.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -31.53 62.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.49 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.31 -13.99 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.584 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -102.86 -152.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.087 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.584 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t70 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.404 ' HG3' ' N ' ' A' ' 77' ' ' LYS . 27.4 ptt180 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.404 ' N ' ' HG3' ' A' ' 76' ' ' ARG . 23.3 mmtt -60.12 -71.48 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 10.5 ptm -50.79 -26.05 5.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.621 ' O ' HG23 ' A' ' 83' ' ' VAL . 13.5 mt -68.68 -35.91 72.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -64.49 -26.28 68.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.172 . . . . 0.0 110.302 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -92.64 -54.53 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.87 -53.13 3.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.652 HG11 HD21 ' A' ' 18' ' ' LEU . 76.3 t -49.06 -69.91 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -49.36 -42.06 40.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.983 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.66 -38.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.558 ' HG3' HG22 ' A' ' 60' ' ' VAL . 45.2 mm-40 -84.31 -47.65 10.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.565 HD11 HD13 ' A' ' 14' ' ' ILE . 56.4 mt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.7 mt -59.09 -68.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.424 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -52.8 -19.58 6.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.57 -37.55 62.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 110.335 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.4 -34.89 78.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.471 HG13 ' CB ' ' A' ' 42' ' ' ALA . 6.0 mt -84.63 -46.69 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.5 m -44.78 -35.65 2.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.399 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.44 -40.11 62.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.004 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.452 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -56.62 -64.32 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.645 HD13 ' HA ' ' A' ' 80' ' ' GLN . 64.3 mt -54.11 -20.64 6.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.13 -47.81 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.336 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 9.2 t -47.13 -37.68 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 110.0 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.9 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.7 mt -66.13 -55.82 14.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -24.36 1.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.002 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.2 m-80 -118.91 40.8 3.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 20' ' ' SER . . . -127.12 132.98 50.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -101.45 -14.61 17.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CG2' ' ND2' ' A' ' 28' ' ' ASN . 44.8 mm -76.51 -73.88 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.486 ' H ' HG21 ' A' ' 31' ' ' VAL . 2.9 mm 59.11 97.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.67 ' OD1' HG23 ' A' ' 31' ' ' VAL . 12.5 p30 -162.04 -179.07 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . 0.42 ' O ' ' ND2' ' A' ' 33' ' ' ASN . 16.5 tt0 -50.34 -29.59 10.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.127 . . . . 0.0 110.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.12 -63.11 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.67 HG23 ' OD1' ' A' ' 28' ' ' ASN . 60.4 t -40.36 -55.26 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -55.39 -49.33 72.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . 0.42 ' ND2' ' O ' ' A' ' 29' ' ' GLU . 94.2 m-20 -55.56 -58.54 7.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.248 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.94 -62.48 1.67 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.9 ' CE ' HD11 ' A' ' 21' ' ' LEU . 1.0 OUTLIER -44.45 -46.22 9.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.691 HD11 ' HG3' ' A' ' 61' ' ' LYS . 9.0 mt -48.87 -55.49 11.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.09 -48.24 8.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.5 mm-40 -63.91 -34.31 77.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 35' ' ' MET . 45.7 t -74.37 -68.08 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.242 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 36' ' ' LEU . 13.7 p -42.31 -36.12 1.17 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 108.27 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 45' ' ' GLU . 2.2 m -56.67 -49.25 75.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.71 -47.38 30.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.342 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.569 ' O ' HG13 ' A' ' 48' ' ' VAL . 1.3 mm? -65.04 -53.77 40.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.77 -27.32 40.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' THR . 2.6 mt-10 -77.74 -0.39 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.401 ' HB3' HG13 ' A' ' 48' ' ' VAL . . . -105.39 10.6 33.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 61.59 42.01 11.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.601 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.7 m -85.38 -163.25 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.488 ' N ' HG23 ' A' ' 48' ' ' VAL . 5.4 t-20 -109.12 118.85 37.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.543 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -46.51 -56.18 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.543 ' N ' HG23 ' A' ' 50' ' ' ILE . 2.6 mmtp -40.5 -51.65 2.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -63.84 -49.72 71.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.601 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.4 t -51.0 -27.4 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.25 -38.99 60.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.401 ' O ' ' OE2' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.99 -13.67 60.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 110.312 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.557 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.43 -66.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.557 ' N ' HD23 ' A' ' 56' ' ' LEU . 2.9 ptt85 -40.59 -55.54 2.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.277 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -52.88 -52.39 57.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 3.2 m-20 -56.38 -33.22 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.543 HG11 HG22 ' A' ' 83' ' ' VAL . 20.5 t -73.28 -64.36 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.691 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -48.43 -41.67 30.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -53.3 -40.7 64.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.99 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -64.24 -13.25 48.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.62 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.0 -155.07 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.62 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 109.32 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.421 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 6.6 ptt180 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.288 -0.264 . . . . 0.0 110.288 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.421 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.1 OUTLIER -72.26 -69.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 9.9 ptm -51.79 -25.97 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.593 HD11 HG21 ' A' ' 64' ' ' ILE . 24.6 mt -73.18 -23.3 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.645 ' HA ' HD13 ' A' ' 18' ' ' LEU . 3.4 pt20 -71.68 -26.68 62.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -42.15 9.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.562 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.28 -63.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.543 HG22 HG11 ' A' ' 60' ' ' VAL . 48.1 t -51.69 -58.62 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -46.23 -47.35 17.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.54 -65.7 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -39.36 -49.49 2.0 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.258 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.499 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.9 mt -52.65 -74.39 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -45.12 -25.16 0.99 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.5 1.125 . . . . 0.0 111.055 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.84 -51.22 60.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 0.78 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.34 -55.72 19.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.5 HD11 ' CD2' ' A' ' 43' ' ' LEU . 15.9 mt -63.48 -49.83 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.49 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -38.5 -54.98 1.46 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.401 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.57 -40.45 91.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.968 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -54.34 -63.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.564 HD13 ' HG2' ' A' ' 80' ' ' GLN . 46.1 mt -51.11 -51.72 50.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.7 mmt180 -56.46 -28.1 58.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.94 -25.18 64.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.048 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.751 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.7 mt -84.86 -61.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.7 t -44.52 -30.25 0.85 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.966 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 53.2 m-20 -80.89 -41.99 22.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -57.01 173.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -128.72 -43.65 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.382 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -58.55 -64.98 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 5.7 mm 60.89 92.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.518 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.7 p30 -143.33 -165.1 2.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.8 tt0 -55.05 -60.07 3.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -39.62 -59.54 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.628 ' CG1' HD22 ' A' ' 21' ' ' LEU . 67.2 t -39.37 -70.83 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.341 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.45 HD11 HG13 ' A' ' 64' ' ' ILE . 0.2 OUTLIER -44.65 -64.38 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -41.45 -53.92 3.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.15 -56.22 24.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.751 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -47.45 -48.62 26.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 61' ' ' LYS . 18.2 mt -52.23 -30.32 26.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -28.03 63.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 35' ' ' MET . 8.6 mm-40 -90.99 -21.51 21.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.468 HG23 ' O ' ' A' ' 35' ' ' MET . 61.4 t -90.26 -58.99 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.2 p -42.1 -38.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 108.317 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.897 HG22 ' OE1' ' A' ' 45' ' ' GLU . 2.2 m -58.61 -55.49 34.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.403 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.81 -49.8 5.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.5 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -60.6 -40.05 90.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.645 HD12 ' HA ' ' A' ' 41' ' ' THR . 4.3 mt -70.11 -27.26 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.897 ' OE1' HG22 ' A' ' 41' ' ' THR . 18.8 mt-10 -84.04 4.83 28.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -99.26 -86.5 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.2 t0 175.49 39.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.733 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.0 m -96.01 -174.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.453 ' HB3' HD23 ' A' ' 52' ' ' LEU . 53.7 t30 -100.65 137.41 39.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.527 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.5 tp -50.22 -43.09 21.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.527 ' CD ' HG23 ' A' ' 50' ' ' ILE . 2.0 mptt -63.37 -45.31 91.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.453 HD23 ' HB3' ' A' ' 49' ' ' ASN . 1.2 mm? -56.7 -43.25 80.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.108 . . . . 0.0 109.231 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.733 HG23 ' CG2' ' A' ' 48' ' ' VAL . 15.3 t -68.36 -21.29 26.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -78.89 -41.31 30.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.453 ' HA ' ' CG ' ' A' ' 58' ' ' GLU . 6.5 mm100 -78.76 -14.86 59.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.39 -66.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.401 ' CG ' ' H ' ' A' ' 58' ' ' GLU . 1.4 ptt180 -39.89 -59.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.304 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.453 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -49.93 -52.05 36.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -55.37 -39.72 70.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.896 HG23 ' OE1' ' A' ' 86' ' ' GLU . 24.5 t -68.86 -43.95 82.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.489 ' HG2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -64.68 -27.05 68.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.336 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.52 -17.89 46.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.999 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -74.85 -16.61 60.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 0.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.547 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.6 mm -99.44 -147.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.547 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.9 t0 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.428 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 5.6 ptt180 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.428 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.0 OUTLIER -70.83 -65.65 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 5.5 ptm -58.73 -20.96 53.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.517 HG12 HD12 ' A' ' 64' ' ' ILE . 22.0 mt -75.89 -43.4 39.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.564 ' HG2' HD13 ' A' ' 18' ' ' LEU . 0.4 OUTLIER -50.84 -24.73 3.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -92.94 -48.07 6.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.604 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.36 -36.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.6 t -68.88 -70.17 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.67 -36.68 7.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.25 -29.59 33.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.896 ' OE1' HG23 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -90.26 -26.54 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 44.0 mt . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.993 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LYS . 26.1 t0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.777 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.63 -71.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.72 -34.12 6.78 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.36 -32.01 66.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.786 . . . . 0.0 110.301 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' LEU . 10.2 mttt -69.59 -44.56 70.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 18.1 mt -75.4 -44.25 42.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.8 m -42.03 -33.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 27.2 t -73.35 -49.07 29.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.043 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -48.5 -70.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 72.0 mt -43.18 -39.93 3.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.74 -47.2 70.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 110.325 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.6 t -46.88 -34.71 5.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.927 HD11 ' CE ' ' A' ' 35' ' ' MET . 9.0 mt -72.5 -55.58 6.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 5.7 t -49.53 -23.31 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 69.8 m-20 -118.34 43.77 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -116.86 151.96 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.1 m -101.52 -39.4 7.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 110.421 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.74 ' O ' HG21 ' A' ' 31' ' ' VAL . 15.0 mm -109.58 117.48 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.3 mm -102.79 91.57 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.4 ' C ' ' OD1' ' A' ' 28' ' ' ASN . 39.9 p30 -129.79 -175.48 3.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 109.258 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -59.2 -49.21 78.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -58.46 2.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.74 HG21 ' O ' ' A' ' 26' ' ' ILE . 89.1 t -46.68 -55.78 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.451 HD23 ' HE3' ' A' ' 35' ' ' MET . 0.3 OUTLIER -54.76 -45.41 74.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 90.5 m-20 -60.11 -61.65 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.17 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -51.26 -59.33 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.927 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.8 tmm? -50.98 -43.47 60.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.97 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.2 mt -50.15 -55.42 15.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -61.67 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 78.6 mm-40 -48.26 -35.28 11.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 35' ' ' MET . 51.1 t -75.92 -64.16 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.41 ' HB3' HG11 ' A' ' 53' ' ' VAL . 97.5 m -41.58 -43.66 2.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 108.269 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.633 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.0 m -53.62 -51.6 62.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.95 -49.87 15.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.828 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -60.36 -53.0 62.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.54 HD21 ' HA ' ' A' ' 50' ' ' ILE . 7.4 mt -55.94 -32.32 63.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.633 ' CD ' HG22 ' A' ' 41' ' ' THR . 58.6 mt-10 -82.18 4.05 24.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.777 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -104.08 -80.67 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.8 t70 179.7 68.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.776 HG11 ' HB3' ' A' ' 43' ' ' LEU . 1.4 p -144.76 163.72 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.467 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 2.3 t-20 -95.24 139.92 30.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.54 ' HA ' HD21 ' A' ' 44' ' ' LEU . 1.4 tp -54.66 -41.35 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.339 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.418 ' HD2' ' N ' ' A' ' 51' ' ' LYS . 3.9 mptt -58.01 -35.37 71.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.4 HD12 ' CB ' ' A' ' 49' ' ' ASN . 12.0 mt -76.35 -50.44 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.679 HG23 ' CG2' ' A' ' 48' ' ' VAL . 6.4 t -58.45 -17.31 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -33.28 59.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -84.97 -17.86 36.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 110.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.648 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.6 OUTLIER -74.28 -66.34 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.648 ' N ' HD23 ' A' ' 56' ' ' LEU . 1.1 ptt85 -38.58 -57.05 1.22 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.436 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -53.65 -56.2 19.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.436 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.8 OUTLIER -45.18 -46.37 12.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.309 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.895 HG11 HG22 ' A' ' 83' ' ' VAL . 77.8 t -68.2 -47.9 76.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.88 -23.19 6.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 12.9 t -78.42 -30.61 47.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.024 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -67.0 -18.58 65.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.517 HG22 ' H ' ' A' ' 65' ' ' ASP . 2.2 mm -96.27 -143.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.517 ' H ' HG22 ' A' ' 64' ' ' ILE . 41.9 t0 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 80' ' ' GLN . 4.6 mtpp -74.31 -71.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.465 ' O ' ' HB2' ' A' ' 82' ' ' ALA . 10.3 ptm -51.7 -24.35 5.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.514 HG12 HD12 ' A' ' 64' ' ' ILE . 20.3 mt -79.06 -25.15 12.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 0.3 OUTLIER -79.27 -29.38 42.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -92.87 -26.74 17.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.575 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -59.14 -61.13 2.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.895 HG22 HG11 ' A' ' 60' ' ' VAL . 98.1 t -51.29 -57.2 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.095 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . 0.43 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.4 m-85 -54.23 -49.94 68.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -45.77 -38.64 7.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.601 ' HG3' HG22 ' A' ' 60' ' ' VAL . 14.2 mm-40 -72.33 -51.03 22.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.328 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.828 HD22 HD11 ' A' ' 43' ' ' LEU . 74.4 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . 0.455 ' C ' ' HZ3' ' A' ' 13' ' ' LYS . 4.0 m-20 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.532 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.1 mt -60.62 -75.73 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.12 -26.6 0.35 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -62.42 -62.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 0.0 110.282 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.455 ' HZ3' ' C ' ' A' ' 9' ' ' ASP . 25.2 mtmm -46.36 -56.16 6.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' CD2' ' A' ' 43' ' ' LEU . 12.3 mt -59.29 -52.26 62.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.504 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -40.22 -45.69 2.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -57.69 -44.7 86.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.068 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.572 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -57.92 -62.57 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.1 mt -52.75 -24.64 9.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -66.77 -51.61 53.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 6.5 t -44.96 -38.06 4.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.847 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.4 mt -65.29 -62.36 1.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.6 t -48.51 -23.7 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.9 m-20 -118.25 37.1 4.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -101.36 170.08 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.9 m -129.45 -43.21 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 110.414 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.3 mp -76.59 -58.33 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.452 ' HA ' HG21 ' A' ' 31' ' ' VAL . 7.5 mm 52.79 99.65 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.474 ' ND2' HG23 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -156.69 -166.72 2.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -58.1 -38.75 77.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.8 tp10 -58.8 -58.18 9.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.308 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.516 ' CG1' HD22 ' A' ' 21' ' ' LEU . 41.7 t -39.66 -66.43 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.716 ' CD1' HG21 ' A' ' 64' ' ' ILE . 1.1 tt -48.51 -57.88 5.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -46.65 -49.62 18.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.77 -60.45 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.847 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -41.67 -45.94 3.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 40' ' ' CYS . 29.8 mt -51.05 -55.71 16.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.53 -24.9 2.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 64.6 mm-40 -89.35 -36.22 15.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 35' ' ' MET . 56.7 t -76.64 -61.06 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.427 ' SG ' ' N ' ' A' ' 41' ' ' THR . 12.8 p -41.81 -40.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.315 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.427 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 2.1 m -53.33 -56.82 13.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.37 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.59 -51.46 6.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.676 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.66 -50.6 73.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -57.42 -29.4 64.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.401 ' OE1' HG22 ' A' ' 41' ' ' THR . 52.4 mt-10 -82.74 4.29 25.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -100.98 -81.02 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 13.5 t0 177.31 70.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.738 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -140.1 159.9 26.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.717 ' HB2' HD12 ' A' ' 52' ' ' LEU . 23.7 t30 -83.78 146.37 28.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.554 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.8 tp -61.15 -40.03 84.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.554 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -63.48 -39.5 94.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.717 HD12 ' HB2' ' A' ' 49' ' ' ASN . 15.8 mt -69.7 -46.5 65.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.325 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG22 ' A' ' 48' ' ' VAL . 7.9 t -62.47 -18.02 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.67 -23.4 39.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.4 mm-40 -91.65 -15.37 28.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.43 -49.89 12.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.445 ' N ' HD23 ' A' ' 56' ' ' LEU . 10.1 ptp180 -46.34 -54.21 9.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 62' ' ' SER . 6.8 pt-20 -59.8 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -44.68 -26.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 24.7 t -87.11 -50.42 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.33 -21.08 61.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -77.11 -0.08 23.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.685 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -119.59 22.58 11.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.716 HG21 ' CD1' ' A' ' 32' ' ' LEU . 1.1 mm -127.02 -165.04 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.691 ' H ' HG22 ' A' ' 64' ' ' ILE . 26.6 t0 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.26 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 5.8 mmpt? -67.15 -71.86 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.408 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 12.3 ptm -51.07 -24.43 3.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.408 ' N ' ' HG3' ' A' ' 78' ' ' MET . 50.0 mt -73.87 -56.81 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -46.73 -24.78 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -92.31 -48.59 6.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -46.12 -64.22 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 74.0 t -50.75 -59.14 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . 0.506 ' HA ' HD12 ' A' ' 87' ' ' LEU . 0.6 OUTLIER -45.07 -49.44 11.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -43.75 -64.26 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.16 -47.62 45.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.291 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.609 HD21 HD21 ' A' ' 43' ' ' LEU . 23.9 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.5 t0 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.522 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.2 mt -52.16 -78.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.58 -33.05 4.39 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.474 1.108 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.92 -35.52 80.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 0.745 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 10' ' ' LEU . 3.0 mttp -63.08 -58.59 6.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.657 HD11 ' CD2' ' A' ' 43' ' ' LEU . 51.0 mt -62.13 -38.44 80.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.7 m -45.0 -55.42 5.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.431 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.2 -29.5 65.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.995 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.719 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -69.8 -62.81 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.097 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.453 HD21 HG11 ' A' ' 83' ' ' VAL . 93.4 mt -59.27 -37.35 77.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.9 mmt180 -67.09 -34.25 77.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.36 -36.98 54.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.981 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.773 HD11 ' CE ' ' A' ' 35' ' ' MET . 2.8 mt -64.8 -66.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.92 -28.2 1.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 60.7 m-80 -106.91 40.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -116.09 -169.7 1.66 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -147.54 -45.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.0 mp -69.6 -62.44 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.437 ' HA ' HG21 ' A' ' 31' ' ' VAL . 3.1 mm 57.66 102.55 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -163.53 -167.0 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -54.89 -45.11 74.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.39 -60.25 3.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.486 1.116 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.618 ' CG1' HD22 ' A' ' 21' ' ' LEU . 53.7 t -39.98 -69.61 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.346 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.587 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.4 OUTLIER -44.22 -55.95 4.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -49.83 -56.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.336 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.06 -65.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.773 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.3 tmm? -44.02 -47.1 8.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.587 ' HG ' HD23 ' A' ' 32' ' ' LEU . 6.5 mt -44.72 -54.36 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.32 -61.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 9.6 mm-40 -45.22 -30.08 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 35' ' ' MET . 61.2 t -82.85 -61.19 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.467 ' HB3' HG13 ' A' ' 53' ' ' VAL . 73.1 m -42.14 -39.0 1.86 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 108.338 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.9 m -59.2 -53.29 59.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.415 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.6 -50.56 23.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.657 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -58.28 -41.39 84.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.56 HD11 HG11 ' A' ' 53' ' ' VAL . 12.4 mt -66.99 -33.58 75.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 58.1 mt-10 -79.84 4.26 17.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.57 -81.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 13.4 m-20 169.75 41.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.721 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.8 m -95.09 -172.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.798 ' CB ' HD12 ' A' ' 52' ' ' LEU . 40.7 t30 -100.77 130.47 46.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.9 tp -46.93 -52.45 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.438 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 15.4 mmtt -55.75 -46.17 77.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.798 HD12 ' CB ' ' A' ' 49' ' ' ASN . 49.4 mt -54.59 -52.95 60.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.721 HG23 ' CG2' ' A' ' 48' ' ' VAL . 13.8 t -56.36 -24.01 17.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.63 -22.81 25.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.41 ' CD ' HD23 ' A' ' 52' ' ' LEU . 2.0 pt20 -96.12 -13.56 23.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.775 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.64 -53.05 7.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.775 ' N ' HD23 ' A' ' 56' ' ' LEU . 18.4 ptt180 -43.75 -52.26 6.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.407 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -62.17 -56.63 16.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 110.309 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -51.29 -27.27 9.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.332 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 5.6 t -81.86 -50.98 15.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.547 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -59.96 -30.28 68.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.97 -27.79 66.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.011 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.627 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.46 -9.73 58.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.629 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.86 -157.42 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.629 ' H ' HG22 ' A' ' 64' ' ' ILE . 4.6 t70 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.3 mtt180 . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.82 -70.99 0.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.3 ptm -50.78 -23.62 2.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 54.6 mt -76.03 -48.01 30.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.436 ' CG ' ' HB3' ' A' ' 18' ' ' LEU . 1.2 tt0 -61.61 -18.13 58.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.6 t-160 -91.11 -57.04 2.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.598 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.84 -52.58 5.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.453 HG11 HD21 ' A' ' 18' ' ' LEU . 97.9 t -56.65 -71.36 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -38.31 -45.65 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.987 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -63.73 0.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 78.1 mm-40 -49.89 -52.43 33.04 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 91.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 179.998 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.9 t0 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.832 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.7 -55.16 18.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.307 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.29 -31.25 69.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.464 1.103 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.37 -34.53 72.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 0.788 . . . . 0.0 110.343 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.3 mtpp -58.87 -39.0 80.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.467 HG13 ' CB ' ' A' ' 42' ' ' ALA . 40.6 mt -85.84 -34.52 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 93.6 m -44.96 -39.54 5.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.82 -36.85 70.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.958 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -59.28 -65.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.539 HD13 ' HB2' ' A' ' 80' ' ' GLN . 42.7 mt -49.01 -28.96 4.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.58 -49.31 75.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -33.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.021 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.88 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.4 mt -73.46 -54.66 7.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.4 t -49.55 -24.32 2.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.011 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 43.3 m-80 -115.15 36.91 3.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -112.89 148.9 33.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.249 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.5 m -99.53 -39.17 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.875 ' O ' HG21 ' A' ' 31' ' ' VAL . 12.2 mm -111.67 120.65 62.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.2 mm -103.89 91.93 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.375 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 43.5 p30 -131.28 -172.28 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.327 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -58.01 -47.71 82.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.414 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.7 tp10 -44.88 -64.21 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 ' O ' ' A' ' 26' ' ' ILE . 88.3 t -39.37 -70.87 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -44.74 -61.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -43.38 -55.04 4.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.58 -47.74 78.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.88 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -57.19 -41.9 80.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 61' ' ' LYS . 22.4 mt -59.96 -20.6 58.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.46 -39.39 77.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -84.25 -22.99 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 35' ' ' MET . 61.6 t -82.19 -57.89 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 17.2 p -42.39 -40.14 2.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 108.304 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.437 HG22 ' CD ' ' A' ' 45' ' ' GLU . 1.5 m -55.82 -53.88 51.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.427 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.91 -50.85 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.63 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -58.6 -47.73 83.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.407 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -61.62 -31.88 71.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.348 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.437 ' CD ' HG22 ' A' ' 41' ' ' THR . 80.2 mt-10 -85.49 4.13 37.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.79 -87.47 0.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 31.8 t0 -178.99 60.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.738 HG12 HG23 ' A' ' 53' ' ' VAL . 54.3 t -125.23 159.74 31.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.415 ' HB3' HD23 ' A' ' 52' ' ' LEU . 14.3 t30 -85.86 154.32 21.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -58.34 -41.46 81.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 2.0 mmmt -64.54 -43.53 93.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.714 HD13 ' CD ' ' A' ' 55' ' ' GLN . 1.4 mm? -63.91 -52.43 59.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG12 ' A' ' 48' ' ' VAL . 16.8 t -54.5 -21.69 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -90.06 -24.13 21.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.714 ' CD ' HD13 ' A' ' 52' ' ' LEU . 1.9 pt20 -85.74 -15.04 43.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.261 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.496 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.8 OUTLIER -83.6 -58.5 2.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.496 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.0 ptp180 -38.28 -49.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.42 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -64.26 -56.59 13.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 110.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.42 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -47.41 -26.51 1.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.591 HG13 HG22 ' A' ' 83' ' ' VAL . 9.2 t -79.97 -54.72 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.428 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.6 mtmt -61.33 -26.46 67.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.73 -21.45 60.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.013 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.473 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.27 -24.43 54.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.676 HD12 HG12 ' A' ' 79' ' ' ILE . 1.3 mm -98.03 -142.25 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.414 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.56 1.162 . . . . 0.0 109.264 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 80' ' ' GLN . 0.3 OUTLIER -64.7 -71.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.403 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 11.0 ptm -50.99 -23.3 2.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . 0.676 HG12 HD12 ' A' ' 64' ' ' ILE . 23.7 mt -81.22 -28.37 10.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.539 ' HB2' HD13 ' A' ' 18' ' ' LEU . 1.1 pp0? -78.79 -24.29 44.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . 0.402 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 2.1 t-80 -93.06 -35.25 13.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.609 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -52.16 -49.45 63.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.591 HG22 HG13 ' A' ' 60' ' ' VAL . 43.7 t -64.24 -52.37 56.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -51.64 -33.52 33.81 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.447 1.092 . . . . 0.0 110.97 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.65 -25.65 49.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 18.0 mm-40 -74.89 -10.29 59.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.63 HD22 HD11 ' A' ' 43' ' ' LEU . 39.2 mt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.494 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.1 mt -50.95 -79.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.6 -28.23 0.6 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.82 -53.25 57.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 0.754 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -49.65 -63.25 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.252 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.68 ' CD1' HD11 ' A' ' 87' ' ' LEU . 18.0 mt -56.18 -47.91 80.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.502 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.3 m -43.04 -50.95 5.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 44.2 t -63.67 -32.7 74.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.528 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -64.47 -41.99 96.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.679 HD21 HG11 ' A' ' 83' ' ' VAL . 14.5 mt -72.0 -37.94 69.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.6 mmm180 -70.11 -24.38 63.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -59.64 -40.91 89.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.985 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.966 HD22 ' CG1' ' A' ' 31' ' ' VAL . 5.7 mt -62.71 -54.56 37.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.77 -29.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -82.28 -40.9 20.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -61.22 137.1 58.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 19.9 m -85.25 -34.78 21.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 28.4 mm -100.57 125.74 54.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.8 mm -110.32 96.75 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -133.97 -158.26 0.87 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . 0.424 ' O ' ' C ' ' A' ' 30' ' ' GLU . 0.7 OUTLIER -67.85 -55.42 12.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.424 ' C ' ' O ' ' A' ' 29' ' ' GLU . 1.1 tt0 -37.02 -51.23 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.966 ' CG1' HD22 ' A' ' 21' ' ' LEU . 77.2 t -48.32 -57.8 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -52.9 -51.39 61.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -49.97 -57.36 7.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.48 -61.37 2.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.775 ' HE2' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -46.55 -52.32 13.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.624 HD13 ' HB2' ' A' ' 57' ' ' ARG . 10.6 mt -44.16 -57.51 3.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -33.78 15.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 109.258 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 31.6 mm-40 -78.79 -26.02 44.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 35' ' ' MET . 54.9 t -83.5 -64.87 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 13.8 p -42.69 -35.26 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.316 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.748 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.6 m -49.87 -54.74 17.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.35 -56.18 5.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.597 ' H ' HD22 ' A' ' 43' ' ' LEU . 3.0 mm? -52.95 -51.54 61.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 13.9 mt -57.63 -38.11 74.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.748 ' OE1' HG22 ' A' ' 41' ' ' THR . 56.7 mt-10 -80.96 4.41 19.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -101.27 -86.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 1.8 t0 172.61 41.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.92 HG12 HG23 ' A' ' 53' ' ' VAL . 2.9 t -106.75 154.88 7.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 0.427 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 37.7 t30 -69.78 126.79 30.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.53 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -52.39 -55.56 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.53 ' N ' HG23 ' A' ' 50' ' ' ILE . 19.0 mmtm -42.36 -53.61 4.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.863 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -62.28 -45.63 92.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.945 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.92 HG23 HG12 ' A' ' 48' ' ' VAL . 2.3 t -50.28 -38.61 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.425 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 10.1 ttpt -70.28 -25.13 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . 0.458 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -85.85 -13.86 46.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.264 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -83.36 -57.82 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.3 ptp180 -38.27 -48.98 1.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' N ' ' A' ' 61' ' ' LYS . 7.8 pt-20 -63.5 -56.45 15.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.417 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.34 -33.55 3.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.715 HG22 ' HG3' ' A' ' 86' ' ' GLU . 54.3 t -74.02 -39.71 51.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.561 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -70.32 -19.57 63.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.26 1.57 24.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.625 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -120.96 22.11 11.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.1 mm -126.0 -166.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.707 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.7 HH11 HD12 ' A' ' 21' ' ' LEU . 13.7 mmm180 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.15 -71.41 0.33 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 10.1 ptm -53.6 -26.97 24.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 111.041 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 63.2 mt -69.76 -49.64 56.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -60.19 -19.94 56.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -54.06 3.91 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 0.0 109.623 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.85 -62.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.294 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . 0.679 HG11 HD21 ' A' ' 18' ' ' LEU . 66.2 t -42.41 -70.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -47.24 -52.92 14.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -67.23 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.715 ' HG3' HG22 ' A' ' 60' ' ' VAL . 67.8 mm-40 -39.67 -55.01 1.97 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.68 HD11 ' CD1' ' A' ' 14' ' ' ILE . 58.1 mt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.511 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -56.15 -73.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.72 -27.72 9.77 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -17.99 65.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 0.771 . . . . 0.0 110.32 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -79.6 -33.8 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.825 HD13 HD11 ' A' ' 87' ' ' LEU . 46.4 mt -90.97 -46.84 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.9 m -39.46 -33.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.402 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.4 t -80.26 -46.48 16.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -47.3 -63.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 mt -49.96 -43.24 50.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.422 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -55.61 -44.77 77.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.1 t -41.52 -28.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.621 HD11 ' CE ' ' A' ' 35' ' ' MET . 10.2 mt -77.32 -63.88 1.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -39.21 -30.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.939 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 21' ' ' LEU . 61.2 t-20 -83.95 -50.88 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -47.1 155.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -115.12 -39.25 3.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.413 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.566 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -62.57 -59.03 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.474 HG22 ' O ' ' A' ' 27' ' ' ILE . 4.6 mm 53.86 81.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . 0.493 ' ND2' HG23 ' A' ' 31' ' ' VAL . 3.7 p30 -132.31 -169.21 2.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -53.13 -53.89 43.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -46.09 -58.52 3.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.274 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.493 HG23 ' ND2' ' A' ' 28' ' ' ASN . 53.8 t -40.05 -70.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.445 HD11 HG21 ' A' ' 64' ' ' ILE . 0.1 OUTLIER -45.05 -56.67 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -47.34 -51.88 18.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.32 -62.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.621 ' CE ' HD11 ' A' ' 21' ' ' LEU . 8.2 tmm? -44.71 -52.4 8.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.425 HD23 ' HA ' ' A' ' 36' ' ' LEU . 8.9 mt -41.07 -56.16 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.72 -49.26 19.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 47.8 mm-40 -57.7 -30.08 65.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.417 ' N ' ' O ' ' A' ' 36' ' ' LEU . 58.9 t -83.09 -60.01 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 58.8 m -42.06 -37.68 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 44' ' ' LEU . 5.7 m -57.21 -54.15 50.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.28 -47.67 2.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.448 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.1 mm? -60.2 -47.18 87.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.105 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 41' ' ' THR . 27.8 mt -62.81 -40.51 97.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 88.1 mt-10 -74.67 -1.35 21.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.49 -85.92 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.5 t70 176.18 63.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.914 HG12 HG23 ' A' ' 53' ' ' VAL . 72.0 t -133.73 151.91 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -67.28 142.44 56.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . 0.44 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.8 tp -67.61 -39.56 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp -61.39 -43.2 99.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 0.818 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -74.68 -40.74 61.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.914 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -58.66 -34.59 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.411 ' HD2' HD11 ' A' ' 50' ' ' ILE . 13.0 mttt -78.65 -15.31 58.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -13.84 38.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.606 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.09 -56.48 4.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.606 ' N ' HD23 ' A' ' 56' ' ' LEU . 6.8 ptm180 -39.42 -52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.5 pt-20 -61.53 -56.89 15.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . 0.414 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -50.55 -25.99 4.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.238 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.429 ' O ' ' N ' ' A' ' 63' ' ' ALA . 4.7 t -83.94 -56.45 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.419 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -42.71 -35.87 1.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.95 -47.65 77.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.984 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -62.65 -17.9 61.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.526 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.7 mm -94.8 -144.75 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.526 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.8 t0 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.405 ' HG2' ' N ' ' A' ' 78' ' ' MET . 0.0 OUTLIER -72.21 -63.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . 0.405 ' N ' ' HG2' ' A' ' 77' ' ' LYS . 10.9 ptm -58.61 -22.91 57.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.99 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 46.4 mt -77.39 -43.79 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -56.12 -28.83 59.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -86.58 -46.68 9.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.557 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -45.21 -66.08 0.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 109.264 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 56.1 t -43.04 -63.51 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -50.32 -34.51 23.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.06 -35.67 64.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -88.89 -44.87 10.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.825 HD11 HD13 ' A' ' 14' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 10.4 mt -58.98 -64.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -55.68 -21.96 30.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -79.05 -26.18 43.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.282 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -71.56 -28.3 63.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.779 ' CD1' HD11 ' A' ' 87' ' ' LEU . 27.4 mt -94.82 -49.61 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.5 m -39.77 -43.82 1.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -66.76 -44.68 80.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.956 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.41 -60.58 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.5 mt -53.54 -34.19 57.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.44 -49.78 72.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.317 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.95 -30.72 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.004 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.747 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.3 mt -73.55 -53.64 10.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . 0.439 ' O ' ' NH2' ' A' ' 76' ' ' ARG . 7.6 t -50.96 -25.34 4.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 110.044 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 46.6 t-20 -89.64 -36.17 15.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.32 142.26 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -108.5 -22.75 12.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.371 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.547 ' H ' HD12 ' A' ' 26' ' ' ILE . 5.0 mp -77.12 -55.82 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ILE . . . . . 0.503 HG22 ' O ' ' A' ' 27' ' ' ILE . 3.2 mm 53.48 79.67 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 52.6 p30 -127.81 -171.55 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -57.19 -44.42 83.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' GLU . . . . . 0.411 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.5 tt0 -53.37 -57.55 10.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' VAL . . . . . 0.529 ' CG1' HD22 ' A' ' 21' ' ' LEU . 58.7 t -38.99 -60.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.456 HD22 ' HG2' ' A' ' 61' ' ' LYS . 0.1 OUTLIER -52.08 -60.14 3.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.292 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.1 m-20 -40.57 -55.57 2.3 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.8 -54.08 50.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' MET . . . . . 0.747 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -50.97 -47.42 61.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' LEU . . . . . 0.555 HD11 ' HG3' ' A' ' 61' ' ' LYS . 16.0 mt -54.55 -33.3 59.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.82 -29.52 64.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -88.11 -25.04 23.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 35' ' ' MET . 60.6 t -87.08 -60.69 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' CYS . . . . . 0.441 ' HB2' HG13 ' A' ' 53' ' ' VAL . 13.7 p -42.68 -40.28 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' THR . . . . . 0.589 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.9 m -53.68 -54.56 36.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ALA . . . . . 0.473 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.54 -47.58 10.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' LEU . . . . . 0.467 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.2 mm? -61.58 -37.45 83.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 41' ' ' THR . 10.8 mt -73.29 -30.66 63.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.589 ' CD ' HG22 ' A' ' 41' ' ' THR . 45.6 mt-10 -80.06 4.5 16.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.2 -85.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.4 t0 171.99 40.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' VAL . . . . . 0.665 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.9 m -99.16 -176.37 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' ASN . . . . . 1.007 ' CB ' HD12 ' A' ' 52' ' ' LEU . 49.0 t30 -91.93 134.75 34.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.2 tp -55.84 -42.17 69.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' LYS . . . . . 0.431 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 13.3 mmtt -62.51 -45.76 91.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' LEU . . . . . 1.007 HD12 ' CB ' ' A' ' 49' ' ' ASN . 4.4 mt -57.3 -50.67 72.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' VAL . . . . . 0.665 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.1 t -56.32 -30.44 30.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -69.03 -32.28 71.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 29.7 mm-40 -84.67 -14.29 48.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' LEU . . . . . 0.651 HD12 ' OE2' ' A' ' 86' ' ' GLU . 0.5 OUTLIER -74.85 -63.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ARG . . . . . 0.528 ' N ' HD23 ' A' ' 56' ' ' LEU . 0.8 OUTLIER -34.44 -69.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 61' ' ' LYS . 3.1 pt-20 -45.97 -57.46 4.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.249 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -45.17 -46.79 12.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.675 ' O ' HD11 ' A' ' 64' ' ' ILE . 91.0 t -61.87 -36.32 73.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.37 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' LYS . . . . . 0.555 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -80.51 -9.23 59.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.2 OUTLIER -87.67 -17.24 32.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' ALA . . . . . 0.929 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -107.08 39.55 1.85 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' ILE . . . . . 0.929 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -134.26 -159.66 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' ASP . . . . . 0.649 ' H ' HG22 ' A' ' 64' ' ' ILE . 20.6 t0 . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' ARG . . . . . 0.474 ' HD2' ' CD1' ' A' ' 27' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 110.246 -0.279 . . . . 0.0 110.246 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 80' ' ' GLN . 33.2 mmtt -74.73 -70.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 11.1 ptm -48.95 -25.87 2.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' ILE . . . . . . . . . . . . . 43.8 mt -79.41 -33.19 15.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 77' ' ' LYS . 12.9 mt-30 -71.34 -23.28 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.307 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -88.97 -47.23 8.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.596 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.27 -68.02 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 72.3 t -42.1 -66.89 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.87 -49.44 4.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -49.04 -63.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' GLU . . . . . 0.651 ' OE2' HD12 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -52.73 -20.61 3.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' LEU . . . . . 0.779 HD11 ' CD1' ' A' ' 14' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -178.54 115.62 0.07 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 0.753 . . . . 0.0 109.998 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -103.37 150.97 23.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.944 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 78.67 166.82 31.01 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.515 1.135 . . . . 0.0 111.011 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -141.92 99.95 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 0.752 . . . . 0.0 110.014 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 17.2 t -177.35 -48.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.005 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.655 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 155.02 -103.95 0.24 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.44 1.088 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.655 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.39 -75.5 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -45.95 -28.72 1.2 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.459 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.46 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -48.83 -24.44 4.25 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 0.0 111.037 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.7 -30.58 65.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 0.751 . . . . 0.0 110.262 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.4 mtpp -72.24 -35.41 68.83 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.684 HD11 ' CD2' ' A' ' 43' ' ' LEU . 41.1 mt -84.89 -45.11 17.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -38.84 -60.84 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.11 . . . . 0.0 110.392 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -49.34 -40.46 35.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 110.037 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -58.35 -64.84 0.78 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.409 HD12 ' CD2' ' A' ' 84' ' ' PHE . 89.6 mt -54.58 -35.79 63.69 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.333 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 12.8 mmt180 -65.32 -22.89 66.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.302 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.1 -17.15 63.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.957 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.802 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.8 mt -83.39 -59.3 2.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 109.324 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 6.6 p -38.84 -34.58 0.16 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.998 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.8 t30 -80.77 -48.33 12.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.166 . . . . 0.0 109.336 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.444 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -48.84 148.1 2.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.2 m -114.81 -31.89 5.98 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 110.43 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.427 ' HA ' HD13 ' A' ' 26' ' ' ILE . 20.8 mm -65.27 -68.1 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.526 1.141 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.0 mm 64.04 101.62 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.538 1.149 . . . . 0.0 109.284 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.594 ' OD1' HG23 ' A' ' 31' ' ' VAL . 48.5 p30 -154.09 178.47 9.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.598 ' HA ' HD22 ' A' ' 66' ' ' LEU . 21.1 tt0 -48.22 -45.53 34.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.73 -54.32 35.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 110.316 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.594 HG23 ' OD1' ' A' ' 28' ' ' ASN . 53.0 t -44.26 -71.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.668 HD13 HD11 ' A' ' 66' ' ' LEU . 0.2 OUTLIER -44.38 -53.35 6.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.259 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.1 t30 -50.63 -50.61 53.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.331 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -64.3 -64.37 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.802 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.4 tmm? -45.38 -35.33 3.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 110.975 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.478 HD23 ' HA ' ' A' ' 36' ' ' LEU . 6.4 mt -56.82 -51.31 69.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.51 1.131 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.6 -21.99 2.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.2 mm-40 -90.01 -25.63 20.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 110.245 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.474 HG13 HD13 ' A' ' 14' ' ' ILE . 99.3 t -90.53 -58.65 3.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.456 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.4 p -41.66 -35.7 0.81 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.76 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.3 m -56.1 -60.85 2.89 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 110.416 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.464 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.88 -52.2 3.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.527 1.142 . . . . 0.0 109.325 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.684 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -57.15 -44.84 83.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.426 ' N ' ' O ' ' A' ' 41' ' ' THR . 9.7 mt -64.12 -33.7 76.37 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.76 ' OE1' HG22 ' A' ' 41' ' ' THR . 32.0 mt-10 -82.17 4.23 24.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.303 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.49 -57.05 2.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.451 1.094 . . . . 0.0 109.308 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.459 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.8 OUTLIER 158.9 -27.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.785 HG12 HG23 ' A' ' 53' ' ' VAL . 25.2 t -39.88 142.77 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.092 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 51.8 t30 -73.28 140.65 46.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.315 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.436 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.6 tp -53.48 -39.19 35.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.152 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.411 ' CD ' HG23 ' A' ' 50' ' ' ILE . 12.7 mptt -57.85 -32.2 67.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.406 ' O ' ' N ' ' A' ' 55' ' ' GLN . 63.6 mt -79.25 -54.06 6.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.125 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.785 HG23 HG12 ' A' ' 48' ' ' VAL . 15.2 t -54.97 -22.88 11.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -81.03 -21.58 40.01 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.406 ' N ' ' O ' ' A' ' 52' ' ' LEU . 1.5 pt20 -96.41 -13.07 23.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.44 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.8 OUTLIER -78.7 -51.11 10.3 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.317 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.449 ' HB2' HD13 ' A' ' 36' ' ' LEU . 7.8 ptt85 -45.69 -51.48 12.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 0.0 110.339 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.431 ' N ' ' HG3' ' A' ' 57' ' ' ARG . 7.7 pt-20 -62.63 -56.35 18.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.402 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -51.33 -27.3 9.27 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.541 1.15 . . . . 0.0 109.319 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.78 HG22 ' HG3' ' A' ' 86' ' ' GLU . 41.8 t -84.53 -62.62 1.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.272 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -49.66 -38.81 34.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.287 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 5.7 t -70.48 -26.1 63.47 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 110.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.464 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.15 -15.55 62.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 109.297 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.762 HG23 ' CE ' ' A' ' 78' ' ' MET . 2.1 mm -104.9 -143.3 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.511 ' H ' HG22 ' A' ' 64' ' ' ILE . 33.6 t0 -175.98 84.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.251 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.668 HD11 HD13 ' A' ' 32' ' ' LEU . 0.8 OUTLIER -92.46 -21.34 20.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 179.944 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 1.6 pt-20 -56.22 -26.26 50.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -163.41 99.67 0.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.15 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.63 ' HE2' ' HG2' ' A' ' 75' ' ' LYS . 0.1 OUTLIER -146.89 99.4 3.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.148 . . . . 0.0 111.015 179.954 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.405 ' O ' ' O ' ' A' ' 69' ' ' MET . . . -43.14 -91.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -175.96 145.15 0.64 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.992 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 169.87 133.47 1.6 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.504 1.128 . . . . 0.0 110.988 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 3.0 mp -49.67 -24.26 2.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 0.736 . . . . 0.0 109.263 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' O ' ' N ' ' A' ' 77' ' ' LYS . 28.8 t30 -56.44 -48.84 76.18 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 109.299 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.704 ' O ' HD12 ' A' ' 79' ' ' ILE . 5.6 mttp -44.83 -53.12 7.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.81 -27.82 69.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.305 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.0 OUTLIER -77.08 -65.81 0.9 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.762 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.7 ptm -52.48 -23.62 6.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 111.036 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.704 HD12 ' O ' ' A' ' 75' ' ' LYS . 40.9 mt -81.02 -50.95 16.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.323 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -59.17 -30.66 68.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.253 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.447 ' O ' ' N ' ' A' ' 85' ' ' LYS . 0.3 OUTLIER -88.1 -41.84 12.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.152 . . . . 0.0 109.577 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.741 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -44.8 -58.85 2.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 79.4 t -57.13 -65.34 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.152 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.409 ' CD2' HD12 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -45.8 -24.95 0.44 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 110.933 -179.95 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 81' ' ' HIS . 0.0 OUTLIER -80.6 -52.68 7.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.78 ' HG3' HG22 ' A' ' 60' ' ' VAL . 28.4 mm-40 -50.25 -39.03 43.67 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.325 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.483 HD11 HD13 ' A' ' 14' ' ' ILE . 0.3 OUTLIER -53.37 -29.92 37.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 43.7 t -73.53 -33.65 40.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.558 1.161 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.403 ' C ' HG22 ' A' ' 90' ' ' VAL . 0.1 OUTLIER -75.81 -81.82 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.439 1.087 . . . . 0.0 109.259 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.403 HG22 ' C ' ' A' ' 89' ' ' LYS . 27.2 m 41.17 49.81 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 66.32 91.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 2.6 t -47.98 156.29 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.315 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.607 ' CG ' ' N ' ' A' ' 94' ' ' SER . 9.1 p90 -91.07 -44.42 9.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.097 . . . . 0.0 110.988 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.607 ' N ' ' CG ' ' A' ' 93' ' ' TYR . 7.3 t 168.19 45.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -102.98 -146.2 16.82 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.482 1.114 . . . . 0.0 110.978 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 72.05 4.81 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.489 1.784 . . . . 0.0 110.986 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.6 p -118.43 152.62 35.54 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 110.009 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -132.03 98.58 4.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.14 . . . . 0.0 109.944 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.94 0 O-C-N 124.509 1.131 . . . . 0.0 111.035 179.953 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.008 0 N-CA-C 110.951 -0.86 . . . . 0.0 110.951 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 42.7 t -170.31 141.37 2.01 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.481 0.753 . . . . 0.0 110.007 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 16.4 t -179.03 159.21 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.102 . . . . 0.0 110.028 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.26 -159.54 18.67 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.54 1.15 . . . . 0.0 111.014 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -87.16 -59.61 2.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 0.766 . . . . 0.0 109.985 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.02 163.48 0.06 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.012 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -106.17 -122.71 5.02 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.496 1.122 . . . . 0.0 110.973 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -137.4 -53.63 0.68 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 0.764 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 18.9 t0 -67.81 -26.3 66.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -58.49 -74.58 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.24 -23.89 2.03 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.524 1.14 . . . . 0.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.49 -37.0 57.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 0.77 . . . . 0.0 110.287 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.432 ' N ' ' O ' ' A' ' 10' ' ' LEU . 14.1 mtpt -65.6 -20.87 66.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.466 HG13 ' CB ' ' A' ' 42' ' ' ALA . 53.1 mt -96.66 -42.42 12.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.346 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.469 ' O ' ' CG ' ' A' ' 19' ' ' ARG . 3.4 m -46.03 -30.36 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 110.414 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.9 t -78.98 -37.37 39.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 110.001 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -67.03 -49.5 65.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.318 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 45.1 mt -62.6 -50.52 70.94 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.507 1.13 . . . . 0.0 109.359 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CG ' ' O ' ' A' ' 15' ' ' THR . 30.6 mmm-85 -63.41 -27.46 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 110.327 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.74 -36.64 62.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.535 1.147 . . . . 0.0 109.969 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.768 HD22 HG12 ' A' ' 31' ' ' VAL . 13.3 mt -63.62 -55.71 21.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.273 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.8 p -39.05 -32.57 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.95 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.404 ' N ' ' C ' ' A' ' 21' ' ' LEU . 1.9 t-20 -78.49 -50.93 10.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -45.16 148.45 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 109.243 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -112.81 -32.48 6.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.393 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.53 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.7 mp -67.71 -60.27 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.469 1.106 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.454 HD12 ' HB3' ' A' ' 76' ' ' ARG . 3.5 mm 58.59 101.98 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.343 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.592 ' ND2' HG23 ' A' ' 31' ' ' VAL . 2.3 p30 -157.25 -176.08 5.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -52.63 -35.79 55.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.266 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 0.4 OUTLIER -59.29 -64.61 0.88 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.489 1.118 . . . . 0.0 110.31 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.768 HG12 HD22 ' A' ' 21' ' ' LEU . 61.8 t -39.82 -50.01 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.769 HD12 HD21 ' A' ' 66' ' ' LEU . 1.2 tt -59.86 -46.09 90.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.281 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 85.9 m-20 -59.33 -57.68 11.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.291 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.77 -57.45 12.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.762 ' HE1' HD11 ' A' ' 21' ' ' LEU . 7.5 tmm? -49.75 -49.16 49.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 111.014 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.614 ' HG ' HD23 ' A' ' 32' ' ' LEU . 7.1 mt -43.04 -56.37 3.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.301 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.59 -60.95 1.17 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 81.1 mm-40 -47.62 -35.01 8.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.462 1.102 . . . . 0.0 110.282 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.447 ' N ' ' O ' ' A' ' 36' ' ' LEU . 59.5 t -77.22 -57.98 5.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.266 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.409 ' C ' ' O ' ' A' ' 39' ' ' VAL . 86.3 m -41.44 -39.7 1.57 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 108.294 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.673 HG22 ' CD ' ' A' ' 45' ' ' GLU . 5.8 m -52.94 -55.74 21.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.392 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.56 -50.97 9.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.542 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.6 mm? -58.0 -47.67 82.33 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.457 HD21 HD13 ' A' ' 50' ' ' ILE . 12.2 mt -61.27 -35.01 76.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.673 ' CD ' HG22 ' A' ' 41' ' ' THR . 41.6 mt-10 -80.87 4.92 17.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.542 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -92.54 -60.63 1.78 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.456 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 0.5 OUTLIER 159.65 -26.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.31 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.63 ' CG2' HG23 ' A' ' 53' ' ' VAL . 9.8 m -44.04 166.79 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -83.67 150.08 26.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 109.273 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.571 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.6 tp -59.92 -40.52 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.571 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.2 OUTLIER -62.82 -43.42 98.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -59.89 -45.81 91.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -179.923 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.63 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.8 t -63.54 -16.56 18.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 9.3 mttt -80.93 -39.41 26.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.34 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 3.6 mm100 -79.86 -14.74 58.44 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.411 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -73.81 -66.25 0.73 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 56' ' ' LEU . 1.7 ptt85 -38.2 -57.71 1.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.275 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.445 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -52.89 -55.99 19.14 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.279 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.445 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 1.4 m-20 -50.71 -34.62 27.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.793 HG22 ' HG3' ' A' ' 86' ' ' GLU . 24.7 t -74.73 -55.85 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -46.25 -40.53 11.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -57.67 -37.72 73.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.5 1.125 . . . . 0.0 109.991 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.425 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -65.45 -14.59 61.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 109.322 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.64 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -105.0 -157.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.64 ' H ' HG22 ' A' ' 64' ' ' ILE . 2.2 t0 -169.44 -65.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.769 HD21 HD12 ' A' ' 32' ' ' LEU . 0.7 OUTLIER 70.14 -60.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.297 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 10.9 pt-20 -60.75 -46.79 89.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -98.26 61.12 1.43 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.501 ' HE3' ' HB3' ' A' ' 75' ' ' LYS . 0.0 OUTLIER -120.09 -7.39 9.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.985 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 42.97 47.63 4.97 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 77.24 159.91 0.21 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.534 1.146 . . . . 0.0 110.005 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 111.45 134.2 6.41 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.468 1.105 . . . . 0.0 110.973 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 6.5 mt -101.15 53.85 0.84 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 109.309 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.448 ' O ' ' N ' ' A' ' 77' ' ' LYS . 8.4 m-20 -96.91 -30.64 13.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.108 . . . . 0.0 109.279 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.501 ' HB3' ' HE3' ' A' ' 69' ' ' MET . 0.0 OUTLIER -47.5 -46.86 27.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.454 ' HB3' HD12 ' A' ' 27' ' ' ILE . 26.0 ptt180 -62.82 -26.38 68.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.448 ' N ' ' O ' ' A' ' 74' ' ' ASN . 9.0 ttmt -79.96 -64.77 1.11 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.425 ' CG ' ' HA ' ' A' ' 75' ' ' LYS . 4.6 ptm -53.4 -29.31 34.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.142 . . . . 0.0 111.008 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.506 HD11 HG21 ' A' ' 64' ' ' ILE . 15.5 mt -61.53 -54.9 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -42.09 -28.58 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.289 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.4 ' O ' ' C ' ' A' ' 82' ' ' ALA . 2.2 t-160 -92.88 -51.81 4.9 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.505 1.128 . . . . 0.0 109.595 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.4 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.62 -58.98 1.47 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 73.8 t -52.22 -65.32 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 0.0 109.27 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.73 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.4 OUTLIER -43.82 -47.52 8.15 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.553 1.158 . . . . 0.0 110.971 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.57 -56.99 14.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.793 ' HG3' HG22 ' A' ' 60' ' ' VAL . 7.7 mm-40 -48.39 -48.31 36.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.432 1.082 . . . . 0.0 110.265 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 83.6 mt -51.25 -36.47 42.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.342 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.73 HG23 ' O ' ' A' ' 84' ' ' PHE . 19.7 t -67.45 -32.79 58.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 14.0 mmtp -88.04 45.48 1.28 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.563 HG12 ' O ' ' A' ' 90' ' ' VAL . 70.0 t -128.83 65.36 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 176.57 112.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.272 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.691 HG22 ' H ' ' A' ' 93' ' ' TYR . 1.4 p -57.15 -167.14 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.691 ' H ' HG22 ' A' ' 92' ' ' VAL . 0.2 OUTLIER -118.68 49.89 1.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.498 ' CB ' ' O ' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 84.72 -62.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.136 . . . . 0.0 110.018 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 104.76 -154.43 17.38 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.462 1.101 . . . . 0.0 111.04 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 153.79 42.33 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.503 1.791 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 14.8 m -70.82 144.72 50.69 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.556 1.16 . . . . 0.0 109.981 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 34.1 t -106.48 -60.7 1.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 110.007 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.031 0 O-C-N 124.499 1.124 . . . . 0.0 110.997 -179.933 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.983 -0.847 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 m 65.12 148.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 0.755 . . . . 0.0 110.016 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 30.9 t -167.36 162.98 15.07 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.035 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.89 -159.95 40.42 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.61 78.11 2.62 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 0.772 . . . . 0.0 109.972 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 12.2 p -178.98 164.54 1.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.548 1.155 . . . . 0.0 110.024 179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -115.55 -129.09 4.47 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.47 1.107 . . . . 0.0 111.029 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -150.38 -47.88 0.13 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 0.766 . . . . 0.0 109.363 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.69 -35.66 29.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.829 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.27 -74.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -42.73 -33.09 1.5 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.485 1.116 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -41.93 65.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 0.756 . . . . 0.0 110.282 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' LEU . 13.8 mttt -61.03 -35.26 76.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 11.4 mt -83.51 -49.82 16.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.341 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.4 m -38.4 -58.01 1.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.425 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -49.92 -44.68 50.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.142 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -55.72 -38.66 70.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 109.267 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 44.3 mt -66.38 -46.36 76.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.427 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -61.52 -39.52 91.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.3 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.37 -27.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.12 . . . . 0.0 110.025 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.845 HD22 ' CG1' ' A' ' 31' ' ' VAL . 7.2 mt -84.03 -55.85 3.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.341 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 30.2 t -49.3 -30.43 7.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.994 179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 72.4 m-20 -81.49 -30.42 33.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.124 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -69.57 169.37 12.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -124.16 -43.75 2.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.413 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.51 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -56.79 -67.47 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.58 HD12 ' HB3' ' A' ' 76' ' ' ARG . 4.6 mm 61.42 99.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.499 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.4 p30 -152.85 -157.74 0.82 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 109.284 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -60.6 -61.04 2.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -39.16 -56.12 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.845 ' CG1' HD22 ' A' ' 21' ' ' LEU . 72.4 t -44.46 -71.12 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.63 HD23 ' HG ' ' A' ' 36' ' ' LEU . 0.5 OUTLIER -41.75 -53.15 3.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.532 1.145 . . . . 0.0 109.318 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -53.1 -60.2 3.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -52.91 -61.47 2.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.337 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.838 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.0 tmm? -48.08 -50.11 29.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.507 1.129 . . . . 0.0 111.018 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.693 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -42.14 -56.65 2.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 109.283 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -45.09 -59.65 2.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 29.4 mm-40 -47.65 -33.52 6.86 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 110.303 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.452 ' O ' ' HB3' ' A' ' 42' ' ' ALA . 58.0 t -79.23 -59.68 2.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.113 . . . . 0.0 109.273 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.405 ' C ' ' O ' ' A' ' 39' ' ' VAL . 59.9 m -41.65 -55.25 3.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 108.314 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.4 ' O ' ' N ' ' A' ' 45' ' ' GLU . 1.1 m -40.93 -50.1 3.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.423 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.459 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.88 -47.95 31.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.34 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.495 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.6 mm? -60.37 -41.15 93.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -67.99 -36.49 80.1 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.4 ' N ' ' O ' ' A' ' 41' ' ' THR . 70.0 mt-10 -78.48 2.29 19.49 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 110.312 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.829 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -107.77 -91.51 0.43 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.474 1.109 . . . . 0.0 109.293 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.414 ' OD1' ' O ' ' A' ' 46' ' ' ALA . 0.1 OUTLIER -173.42 74.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.847 HG12 HG23 ' A' ' 53' ' ' VAL . 66.3 t -140.3 149.65 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.548 1.155 . . . . 0.0 109.283 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.622 ' HB2' HD12 ' A' ' 52' ' ' LEU . 7.8 t-20 -74.66 151.02 39.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.609 HG23 ' CD ' ' A' ' 51' ' ' LYS . 2.0 tp -61.88 -40.23 86.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.609 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -62.31 -40.03 94.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 0.0 109.287 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.622 HD12 ' HB2' ' A' ' 49' ' ' ASN . 10.9 mt -70.77 -49.37 47.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.57 1.169 . . . . 0.0 109.359 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.847 HG23 HG12 ' A' ' 48' ' ' VAL . 7.1 t -57.91 -24.65 23.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.439 ' HA ' ' CD ' ' A' ' 57' ' ' ARG . 13.1 mtpp -90.07 -20.31 23.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.115 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.551 ' CD ' HD23 ' A' ' 52' ' ' LEU . 1.7 pt20 -88.98 -14.25 36.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.307 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.477 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.9 OUTLIER -82.59 -54.97 4.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.264 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.477 ' N ' HD23 ' A' ' 56' ' ' LEU . 11.2 ptp180 -40.51 -52.84 2.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 0.0 110.285 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.412 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.8 pt-20 -59.82 -57.09 14.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.412 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -49.98 -31.45 12.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.302 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.693 HG11 HD21 ' A' ' 36' ' ' LEU . 9.9 t -73.75 -67.97 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.493 ' HG2' HD22 ' A' ' 32' ' ' LEU . 7.4 mtmt -44.51 -37.76 3.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.335 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.68 -41.45 88.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.005 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.499 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -57.24 -22.8 43.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 0.0 109.33 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.702 ' HA ' ' HE1' ' A' ' 78' ' ' MET . 1.3 mm -99.09 -149.36 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.568 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t0 174.09 91.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.539 HD11 HD13 ' A' ' 32' ' ' LEU . 0.6 OUTLIER -84.85 -52.78 5.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.952 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.42 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -37.39 -51.49 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.108 . . . . 0.0 110.281 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.417 ' N ' ' OE1' ' A' ' 67' ' ' GLU . 9.8 tt0 -89.26 -145.13 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 1.122 . . . . 0.0 110.271 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 1.6 mmm 56.21 110.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.435 1.084 . . . . 0.0 111.02 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -44.43 -80.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 109.284 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 36.0 p -78.57 142.31 37.42 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.029 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -104.61 51.79 0.77 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.518 1.136 . . . . 0.0 111.032 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.6 mp -115.82 -58.89 2.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.53 0.783 . . . . 0.0 109.288 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' O ' ' N ' ' A' ' 77' ' ' LYS . 14.8 m-20 -41.56 -35.44 0.73 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.257 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.85 -69.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 109.327 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.58 ' HB3' HD12 ' A' ' 27' ' ' ILE . 5.2 ptt180 -46.59 -26.28 0.87 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.255 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.4 OUTLIER -79.6 -71.56 0.44 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.451 1.095 . . . . 0.0 109.277 -179.939 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.702 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 11.7 ptm -52.14 -28.33 17.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 110.982 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.422 ' N ' ' HG3' ' A' ' 78' ' ' MET . 66.4 mt -63.84 -53.86 39.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -39.74 -32.8 0.16 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 19.1 t-80 -90.42 -55.17 3.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 109.556 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.79 -58.16 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 84.1 t -41.74 -71.37 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.569 ' CE2' ' HB3' ' A' ' 91' ' ' LYS . 2.2 m-85 -44.68 -38.46 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 110.973 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.623 ' O ' HG23 ' A' ' 88' ' ' VAL . 8.0 tptt -55.15 -39.83 69.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.145 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.415 ' HG2' HG23 ' A' ' 60' ' ' VAL . 0.5 OUTLIER -70.97 -16.48 62.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.653 HD13 ' CG2' ' A' ' 90' ' ' VAL . 47.0 mt -99.4 -75.74 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.623 HG23 ' O ' ' A' ' 85' ' ' LYS . 42.9 t 58.95 16.73 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.155 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 21.3 mmtt -136.1 -72.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.653 ' CG2' HD13 ' A' ' 87' ' ' LEU . 3.6 m -55.02 -20.06 5.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.569 ' HB3' ' CE2' ' A' ' 84' ' ' PHE . 0.1 OUTLIER -165.81 142.09 5.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.266 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -143.34 155.46 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.559 1.162 . . . . 0.0 109.297 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.454 ' CE1' ' O ' ' A' ' 95' ' ' GLY . 5.2 p90 -54.28 170.67 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 1.125 . . . . 0.0 110.961 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 20.9 t -132.01 98.6 4.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.962 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . 0.454 ' O ' ' CE1' ' A' ' 93' ' ' TYR . . . 107.97 147.83 13.44 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 111.017 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 55.99 4.12 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.519 1.799 . . . . 0.0 111.024 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 99' ' ' GLY . 32.1 t 43.28 79.81 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.985 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 63.1 m -63.0 82.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.021 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . 0.404 ' N ' ' O ' ' A' ' 97' ' ' SER . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.44 1.088 . . . . 0.0 110.965 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.966 -0.854 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.6 t -179.53 168.0 1.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 0.774 . . . . 0.0 110.004 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -173.52 165.49 4.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.148 . . . . 0.0 110.014 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 114.07 147.61 9.65 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 12.7 p -122.36 -50.45 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.769 . . . . 0.0 110.01 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -89.02 -41.33 12.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.544 1.153 . . . . 0.0 110.006 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.671 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 151.96 -100.42 0.2 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.671 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.6 -73.32 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 0.744 . . . . 0.0 109.338 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -53.34 -31.39 44.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.493 HD23 ' HA ' ' A' ' 10' ' ' LEU . 5.9 mt -52.44 -82.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.69 -30.41 2.24 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.467 1.104 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.07 -36.34 77.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 0.792 . . . . 0.0 110.33 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.408 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.5 mtpp -61.72 -60.86 3.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.346 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.787 HD11 ' CD2' ' A' ' 43' ' ' LEU . 42.0 mt -61.04 -45.05 99.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.1 m -39.84 -46.89 2.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.369 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.59 -41.37 84.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.004 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.57 -59.93 3.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.27 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.437 HD21 HG11 ' A' ' 83' ' ' VAL . 38.8 mt -56.35 -33.8 66.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.561 1.163 . . . . 0.0 109.26 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.401 ' C ' ' N ' ' A' ' 21' ' ' LEU . 1.9 ttt180 -67.51 -48.51 66.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -45.93 -25.65 0.58 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.118 . . . . 0.0 110.034 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.774 HD11 ' CE ' ' A' ' 35' ' ' MET . 13.1 mt -74.63 -54.25 7.8 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.109 . . . . 0.0 109.301 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 41.3 t -53.88 -24.73 16.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.976 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 20.2 t30 -79.96 -27.19 39.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.288 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -82.16 -177.43 6.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.105 . . . . 0.0 109.258 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -143.25 -45.5 0.29 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 110.438 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.541 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.1 mp -46.47 -49.31 6.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.469 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.4 mm 45.88 93.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.46 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.8 p30 -145.77 -159.3 0.99 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.916 ' HG2' HD13 ' A' ' 66' ' ' LEU . 21.2 mt-10 -62.24 -51.58 67.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.409 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.3 tp10 -46.82 -59.46 3.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.69 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.0 t -39.58 -70.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -44.45 -64.21 0.73 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.2 t30 -42.18 -58.6 2.08 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -50.39 -54.53 21.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 0.0 109.309 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.774 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.8 OUTLIER -51.34 -46.96 62.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 0.0 110.996 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.405 HD11 ' HG3' ' A' ' 61' ' ' LYS . 15.1 mt -53.65 -30.93 45.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.56 -35.06 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.112 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 54.0 mm-40 -85.87 -22.83 27.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.598 HG23 ' O ' ' A' ' 35' ' ' MET . 67.9 t -86.08 -60.11 2.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.402 ' C ' ' O ' ' A' ' 39' ' ' VAL . 12.4 p -41.89 -35.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.535 1.147 . . . . 0.0 108.338 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.761 HG22 ' OE1' ' A' ' 45' ' ' GLU . 4.1 m -59.29 -56.76 17.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.537 1.148 . . . . 0.0 110.363 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.47 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.74 -53.01 12.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.288 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.787 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -56.19 -46.29 79.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.487 HD21 HD13 ' A' ' 50' ' ' ILE . 12.6 mt -62.61 -34.89 77.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.761 ' OE1' HG22 ' A' ' 41' ' ' THR . 40.2 mt-10 -83.62 4.46 28.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.299 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.423 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.04 -64.59 1.03 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.417 ' O ' ' C ' ' A' ' 48' ' ' VAL . 0.8 OUTLIER 170.68 -33.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.801 HG12 HG23 ' A' ' 53' ' ' VAL . 13.7 t -39.41 139.9 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.435 1.084 . . . . 0.0 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 8.4 t30 -64.52 151.42 44.51 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.546 1.154 . . . . 0.0 109.295 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.586 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.7 tp -62.68 -40.11 87.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.504 1.128 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.586 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.7 mptt -62.73 -43.73 98.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.63 -47.06 87.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.801 HG23 HG12 ' A' ' 48' ' ' VAL . 11.0 t -63.67 -15.73 17.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.536 1.147 . . . . 0.0 109.333 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 23.1 mttt -83.79 -27.86 28.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.404 ' HA ' ' CD ' ' A' ' 58' ' ' GLU . 10.5 mm100 -94.48 -13.87 25.72 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.248 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.412 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -75.56 -58.45 3.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 56' ' ' LEU . 7.1 ptt85 -38.02 -56.89 1.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.409 ' C ' ' N ' ' A' ' 60' ' ' VAL . 6.2 pt-20 -58.88 -57.24 13.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.408 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -46.22 -26.63 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.694 HG22 ' HG3' ' A' ' 86' ' ' GLU . 78.0 t -88.71 -54.41 7.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.405 ' HG3' HD11 ' A' ' 36' ' ' LEU . 3.9 mtmt -54.54 -22.97 14.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.6 -30.72 57.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 0.0 110.05 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.683 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.61 -12.84 60.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.716 ' N ' HD13 ' A' ' 64' ' ' ILE . 0.9 OUTLIER -97.79 -154.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.519 1.137 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.612 ' H ' HG22 ' A' ' 64' ' ' ILE . 13.2 t0 178.47 66.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.293 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.916 HD13 ' HG2' ' A' ' 29' ' ' GLU . 7.3 mt -41.7 -50.68 4.21 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.332 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -43.15 -71.34 0.08 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.325 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 26.9 mp0 -103.62 88.72 3.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.517 1.136 . . . . 0.0 110.295 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.445 ' CE ' ' HB2' ' A' ' 75' ' ' LYS . 4.9 mtt -103.14 -96.42 0.3 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.04 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -166.26 -139.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.341 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -137.79 -52.11 0.63 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 109.988 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.496 ' O ' ' CE ' ' A' ' 75' ' ' LYS . . . -80.38 -139.76 2.33 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.462 1.101 . . . . 0.0 110.954 -179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.3 mp -108.38 60.24 0.61 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.5 0.765 . . . . 0.0 109.299 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -96.89 -47.19 5.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 109.294 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.496 ' CE ' ' O ' ' A' ' 72' ' ' GLY . 0.0 OUTLIER -53.36 -37.77 62.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.545 1.153 . . . . 0.0 109.259 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.469 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 5.3 mmm180 -55.08 -40.87 70.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.262 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -60.01 -71.72 0.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.294 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.2 ptm -51.11 -28.03 9.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.435 ' CG1' ' O ' ' A' ' 75' ' ' LYS . 37.8 mt -71.88 -62.13 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.346 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -44.7 -26.11 0.35 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 110.336 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.405 ' N ' ' C ' ' A' ' 79' ' ' ILE . 2.2 t-80 -89.51 -51.92 5.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.113 . . . . 0.0 109.594 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -48.54 -47.18 39.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.437 HG11 HD21 ' A' ' 18' ' ' LEU . 86.4 t -60.74 -65.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.331 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.459 ' O ' HG13 ' A' ' 88' ' ' VAL . 1.6 m-85 -47.6 -49.89 25.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.975 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.58 -22.16 31.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.694 ' HG3' HG22 ' A' ' 60' ' ' VAL . 17.4 mm-40 -94.93 -28.05 15.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.145 . . . . 0.0 110.311 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.414 ' CD1' HG12 ' A' ' 83' ' ' VAL . 90.1 mt -76.06 -38.7 56.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.5 1.125 . . . . 0.0 109.261 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.459 HG13 ' O ' ' A' ' 84' ' ' PHE . 16.6 m -71.48 -34.36 52.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -91.51 78.0 5.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.491 ' CG1' ' O ' ' A' ' 86' ' ' GLU . 5.1 m -149.62 161.94 4.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 74.41 67.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.328 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.548 HG13 ' N ' ' A' ' 93' ' ' TYR . 0.4 OUTLIER 52.4 175.88 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.562 1.164 . . . . 0.0 109.338 -179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.548 ' N ' HG13 ' A' ' 92' ' ' VAL . 42.0 p90 -101.92 -41.0 6.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 111.023 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.435 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 52.48 88.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 109.964 179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 78.57 161.41 19.06 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.461 1.1 . . . . 0.0 111.002 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 -39.14 1.29 Allowed 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.459 1.768 . . . . 0.0 110.96 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 52.6 p -75.13 127.52 33.38 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.54 1.15 . . . . 0.0 110.024 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 12.4 p -136.08 -58.56 0.75 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 O-C-N 124.514 1.134 . . . . 0.0 110.982 -179.974 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 71.3 p -119.92 122.4 41.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.507 0.769 . . . . 0.0 110.022 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 m -145.73 114.6 6.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.109 . . . . 0.0 110.019 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 103.1 167.53 25.92 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -164.76 -63.46 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 110.012 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 66.07 116.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.013 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.674 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 109.63 133.39 6.65 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.453 1.096 . . . . 0.0 110.981 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.674 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 82.65 -64.26 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 0.763 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -60.22 -25.39 65.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 109.325 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 10' ' ' LEU . 9.9 mt -60.04 -66.24 0.55 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -52.81 -20.51 8.17 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.532 1.145 . . . . 0.0 111.005 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.79 -33.36 21.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.502 0.766 . . . . 0.0 110.302 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.5 mtpp -69.13 -21.11 64.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.619 HD13 HD11 ' A' ' 87' ' ' LEU . 34.6 mt -97.62 -41.98 11.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.138 . . . . 0.0 109.308 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.2 m -43.9 -50.29 8.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.7 m -59.41 -35.47 74.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 109.996 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.468 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -65.38 -48.0 74.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.548 HD13 ' O ' ' A' ' 80' ' ' GLN . 80.4 mt -70.8 -32.45 69.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.472 1.107 . . . . 0.0 109.313 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 22.1 mmt180 -73.56 -27.43 61.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -57.12 -40.1 76.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.984 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.954 HD11 ' HE1' ' A' ' 35' ' ' MET . 11.7 mt -59.54 -59.17 5.87 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.259 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 16.7 t -39.88 -30.25 0.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.965 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.423 ' N ' ' C ' ' A' ' 21' ' ' LEU . 14.2 t30 -81.51 -49.6 10.39 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -52.57 151.43 4.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.515 1.134 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 95.0 m -117.37 -35.77 3.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 110.383 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.553 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -63.73 -56.92 14.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.456 1.098 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.447 ' CD1' ' HG2' ' A' ' 76' ' ' ARG . 5.5 mm 54.56 103.0 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 41.7 p30 -150.76 -175.02 4.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.267 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -55.6 -41.96 74.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 110.296 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.65 -50.64 69.66 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.588 ' CG1' HD22 ' A' ' 21' ' ' LEU . 45.3 t -48.62 -71.04 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.282 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.745 HD12 HD21 ' A' ' 66' ' ' LEU . 0.3 OUTLIER -44.14 -48.63 9.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.134 . . . . 0.0 109.328 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 7.6 t30 -55.23 -52.07 64.56 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.525 1.14 . . . . 0.0 109.322 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.2 -59.71 4.64 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.954 ' HE1' HD11 ' A' ' 21' ' ' LEU . 8.1 tmm? -50.08 -42.81 50.77 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.944 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.64 HD13 ' HB2' ' A' ' 57' ' ' ARG . 8.0 mt -48.24 -55.11 11.34 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.52 -43.91 25.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 40.6 mm-40 -62.92 -29.36 70.72 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 110.31 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.44 ' N ' ' O ' ' A' ' 36' ' ' LEU . 65.2 t -84.37 -57.72 4.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.404 ' C ' ' O ' ' A' ' 39' ' ' VAL . 55.2 m -41.81 -37.8 1.34 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.454 1.096 . . . . 0.0 108.303 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.447 ' CG2' ' CD ' ' A' ' 45' ' ' GLU . 1.1 m -52.89 -58.19 7.75 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -41.1 -47.67 3.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.291 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.493 ' HG ' HD13 ' A' ' 56' ' ' LEU . 1.2 mm? -62.04 -47.31 85.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.289 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.569 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -62.79 -29.64 70.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.447 ' CD ' ' CG2' ' A' ' 41' ' ' THR . 70.6 mt-10 -83.12 4.39 26.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 110.306 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.432 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.51 -77.5 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.419 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 2.7 m-20 163.65 43.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.767 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.1 m -103.41 -178.4 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.449 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 34.3 t30 -98.37 123.25 42.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.336 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.531 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.1 -56.22 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.485 1.116 . . . . 0.0 109.252 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.531 ' N ' HG23 ' A' ' 50' ' ' ILE . 3.9 mptt -46.4 -49.25 18.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 109.252 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.634 HD22 ' NE2' ' A' ' 55' ' ' GLN . 1.8 mm? -59.75 -45.28 92.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.287 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.767 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.2 t -55.02 -21.23 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.417 ' HG3' ' NE ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -83.47 -21.26 32.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.299 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.634 ' NE2' HD22 ' A' ' 52' ' ' LEU . 29.3 mt-30 -87.96 -14.12 39.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.325 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.614 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.4 OUTLIER -74.53 -66.69 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.64 ' HB2' HD13 ' A' ' 36' ' ' LEU . 0.8 OUTLIER -38.97 -58.3 1.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.253 -179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.429 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -50.15 -51.56 42.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.299 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.7 m-80 -56.37 -31.87 64.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.47 HG11 HG22 ' A' ' 83' ' ' VAL . 55.2 t -77.74 -57.14 6.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.604 ' HG3' HD11 ' A' ' 36' ' ' LEU . 16.7 mtpt -51.93 -28.4 16.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.85 -27.27 62.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.473 1.108 . . . . 0.0 110.013 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -75.29 -17.34 60.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 109.262 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.63 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -106.25 -157.29 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.526 1.142 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.63 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.1 t70 178.55 66.3 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.745 HD21 HD12 ' A' ' 32' ' ' LEU . 0.5 OUTLIER -65.31 -27.31 68.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 0.0 109.344 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.404 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -38.5 -33.43 0.1 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 7.7 mt-10 -153.45 78.93 1.16 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.155 . . . . 0.0 110.317 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.503 ' HE2' ' CB ' ' A' ' 75' ' ' LYS . 0.1 OUTLIER -113.5 -22.23 10.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.993 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 40.24 58.84 2.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.404 ' O ' ' O ' ' A' ' 69' ' ' MET . 2.2 m 56.77 -177.19 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.58 1.175 . . . . 0.0 110.007 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 136.3 140.53 4.15 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.463 1.102 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 1.9 mp -82.12 -14.86 55.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.561 0.801 . . . . 0.0 109.295 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 77' ' ' LYS . 8.4 m-20 -77.62 -51.99 9.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.679 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.1 OUTLIER -39.83 -56.46 1.77 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.284 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.447 ' HG2' ' CD1' ' A' ' 27' ' ' ILE . 0.5 OUTLIER -58.65 -38.99 79.3 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 74' ' ' ASN . 23.1 mmtt -63.45 -70.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 13.4 ptm -49.59 -26.42 3.56 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.113 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.679 HD12 ' C ' ' A' ' 75' ' ' LYS . 21.2 mt -72.74 -32.27 40.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.474 1.109 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.548 ' O ' HD13 ' A' ' 18' ' ' LEU . 1.4 mt-30 -69.39 -36.53 76.88 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 110.314 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t-80 -84.98 -43.68 13.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.649 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -40.44 -63.92 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.265 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.47 HG22 HG11 ' A' ' 60' ' ' VAL . 88.6 t -45.5 -64.0 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.247 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.645 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.5 OUTLIER -45.27 -43.57 10.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 111.014 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.78 -51.3 29.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.137 . . . . 0.0 109.288 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.839 ' O ' HG23 ' A' ' 90' ' ' VAL . 0.4 OUTLIER -60.88 -43.14 98.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 110.306 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.619 HD11 HD13 ' A' ' 14' ' ' ILE . 7.4 mt -51.01 -23.13 2.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.645 HG23 ' O ' ' A' ' 84' ' ' PHE . 2.7 t -83.53 -49.52 16.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -79.05 56.12 1.93 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.839 HG23 ' O ' ' A' ' 86' ' ' GLU . 48.2 t -135.07 -74.26 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.44 177.59 9.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.118 . . . . 0.0 109.358 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 8.3 p -110.78 125.31 68.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 109.332 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.5 OUTLIER -52.82 -178.95 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 0.0 111.018 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 52.2 p -129.87 91.93 3.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 0.0 109.978 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -145.16 159.06 27.82 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.504 1.128 . . . . 0.0 111.016 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 107.1 2.4 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.521 1.801 . . . . 0.0 111.005 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.3 t 62.28 148.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.005 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 58.6 p -45.07 -57.74 3.67 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 110.002 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -179.992 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.038 0 N-CA-C 110.95 -0.86 . . . . 0.0 110.95 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -78.81 -77.94 0.16 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.539 0.787 . . . . 0.0 109.981 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -116.08 -69.25 0.87 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 0.0 110.013 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 49.53 63.26 4.21 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.484 1.115 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -167.88 68.64 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 0.781 . . . . 0.0 109.989 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.8 t -76.05 82.67 2.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.995 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 44.77 91.04 0.01 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.89 -54.61 9.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 0.761 . . . . 0.0 109.322 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.2 p-10 -68.39 -34.35 75.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.275 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.505 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.6 mt -60.74 -69.15 0.24 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -51.69 -23.74 10.94 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.482 1.114 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 16.1 mtt180 -74.09 -24.0 59.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 0.791 . . . . 0.0 110.282 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.6 mttp -73.8 -41.18 62.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' ALA . 38.1 mt -82.51 -43.99 19.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 4.6 m -46.03 -26.74 0.78 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.417 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.81 -37.78 23.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.096 . . . . 0.0 109.961 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -58.24 -59.82 4.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.513 HD13 ' CA ' ' A' ' 80' ' ' GLN . 72.9 mt -52.03 -33.69 39.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.27 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.64 -49.18 78.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 0.0 110.317 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -46.44 -27.04 0.97 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.133 . . . . 0.0 109.983 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.816 HD11 ' CE ' ' A' ' 35' ' ' MET . 8.9 mt -76.82 -57.29 3.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 2.1 t -48.36 -27.84 2.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.962 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 41.7 m-20 -90.96 -29.2 17.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.355 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.446 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -62.76 136.27 57.78 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 109.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -101.49 -27.47 13.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 110.425 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 41.8 mm -77.32 -69.22 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.437 ' CD1' ' HD3' ' A' ' 76' ' ' ARG . 2.7 mm 62.8 104.19 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.57 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.2 p30 -159.42 -166.36 1.78 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.267 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.549 ' HG3' HD13 ' A' ' 66' ' ' LEU . 0.3 OUTLIER -52.57 -43.72 65.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.126 . . . . 0.0 110.276 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.56 -65.76 0.56 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.455 1.097 . . . . 0.0 110.296 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.622 ' CG1' HD22 ' A' ' 21' ' ' LEU . 59.3 t -39.35 -57.1 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.489 ' CD1' HD21 ' A' ' 66' ' ' LEU . 0.4 OUTLIER -54.41 -48.39 71.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.5 m-20 -57.32 -60.02 4.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 109.282 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -60.78 2.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.33 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.816 ' CE ' HD11 ' A' ' 21' ' ' LEU . 3.6 tmm? -46.97 -51.97 15.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.474 HD11 ' HG3' ' A' ' 61' ' ' LYS . 7.1 mt -40.35 -56.16 2.06 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.5 ttpp -46.07 -56.9 4.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -50.09 -31.62 13.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 83' ' ' VAL . 55.5 t -81.42 -62.99 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 59.6 m -41.87 -44.79 3.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 108.295 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 9.1 m -50.23 -51.75 41.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 110.419 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.28 -46.72 12.84 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.475 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.3 mm? -62.7 -50.23 71.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.155 . . . . 0.0 109.336 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 10.4 mt -58.85 -34.35 71.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.477 1.111 . . . . 0.0 109.31 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 76.3 mt-10 -76.25 -0.76 23.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -103.71 -84.4 0.47 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 26.8 t70 175.6 72.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.316 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.811 HG12 HG23 ' A' ' 53' ' ' VAL . 94.5 t -133.72 165.37 32.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.506 ' N ' HG12 ' A' ' 48' ' ' VAL . 2.1 t-20 -84.85 143.93 28.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.525 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.3 tp -69.79 -38.12 75.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 8.6 mmtp -62.72 -37.8 87.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -81.66 -46.2 14.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.145 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.811 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -51.06 -32.14 11.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.416 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -77.12 -27.16 53.89 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 109.304 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -80.11 -13.21 59.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 110.314 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.652 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -80.59 -63.76 1.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.652 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.7 ptp180 -38.66 -50.71 1.64 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 110.314 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.457 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.9 OUTLIER -58.52 -55.55 33.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.304 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.457 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -54.71 -31.33 57.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.489 HG11 HG22 ' A' ' 83' ' ' VAL . 51.2 t -73.65 -45.84 49.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.27 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.474 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -59.27 -29.3 67.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.305 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.76 -11.6 60.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.021 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 1.016 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -104.92 29.39 6.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 1.016 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -136.86 -165.73 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.325 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.699 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.6 OUTLIER -165.53 94.04 0.6 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.325 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.549 HD13 ' HG3' ' A' ' 29' ' ' GLU . 1.8 mt -81.9 -43.59 17.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -42.52 -40.52 2.66 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 110.289 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -81.98 -130.58 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.471 1.107 . . . . 0.0 110.281 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.486 ' CE ' ' HB3' ' A' ' 75' ' ' LYS . 18.1 mtt 64.03 113.57 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -165.48 -43.3 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.498 1.124 . . . . 0.0 109.265 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -132.11 161.91 32.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.952 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 64.27 109.39 0.01 OUTLIER Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.513 1.133 . . . . 0.0 110.971 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.67 HD22 ' N ' ' A' ' 73' ' ' LEU . 1.3 mm? -82.81 52.83 2.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 0.782 . . . . 0.0 109.303 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 9.0 p-10 -97.1 -16.98 20.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.352 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.486 ' HB3' ' CE ' ' A' ' 69' ' ' MET . 11.2 mptt -53.97 -68.52 0.17 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.437 ' HD3' ' CD1' ' A' ' 27' ' ' ILE . 2.0 mtm-85 -38.14 -39.21 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.43 -71.86 0.17 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.455 1.097 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 8.4 ptm -54.69 -18.01 4.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.462 1.101 . . . . 0.0 111.016 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.495 HG12 HG23 ' A' ' 64' ' ' ILE . 47.4 mt -84.98 -29.72 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.362 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.513 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -71.04 -27.23 63.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.309 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.418 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 0.2 OUTLIER -92.58 -36.98 12.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 0.0 109.559 -179.932 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.402 ' C ' ' O ' ' A' ' 81' ' ' HIS . . . -40.0 -56.29 1.87 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 109.342 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.618 HG11 HG11 ' A' ' 39' ' ' VAL . 97.3 t -61.02 -62.14 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.784 ' O ' HG23 ' A' ' 88' ' ' VAL . 1.6 m-85 -41.59 -49.38 4.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.528 1.143 . . . . 0.0 111.023 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.43 -60.48 1.71 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -47.86 -47.16 31.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 1.2 mt -57.51 -35.75 70.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.784 HG23 ' O ' ' A' ' 84' ' ' PHE . 8.8 t -71.05 -10.72 14.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.42 1.075 . . . . 0.0 109.277 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -124.15 82.13 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.307 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.459 HG23 ' N ' ' A' ' 91' ' ' LYS . 9.5 m -148.07 -48.65 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.459 ' N ' HG23 ' A' ' 90' ' ' VAL . 0.9 OUTLIER -163.92 168.84 18.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 0.0 109.339 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.446 HG13 ' N ' ' A' ' 93' ' ' TYR . 7.2 p -40.54 -51.28 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.569 ' CE1' ' HB3' ' A' ' 94' ' ' SER . 2.8 p90 -174.01 -38.77 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.033 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.569 ' HB3' ' CE1' ' A' ' 93' ' ' TYR . 1.0 OUTLIER -170.22 -53.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.035 179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . 0.403 ' C ' ' O ' ' A' ' 94' ' ' SER . . . -37.4 98.29 0.01 OUTLIER Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . 0.434 ' HA ' ' HE2' ' A' ' 91' ' ' LYS . 18.3 Cg_endo -75.03 153.86 41.94 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.548 1.815 . . . . 0.0 110.993 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 1.8 t 55.54 75.65 0.31 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.955 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 50.8 m -153.38 136.68 15.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 110.01 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 O-C-N 124.501 1.126 . . . . 0.0 110.986 -179.988 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 12.2 p 178.98 158.91 0.58 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 0.751 . . . . 0.0 110.005 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -115.68 147.68 40.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.561 1.163 . . . . 0.0 109.976 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 59.39 117.06 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.487 1.117 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 178.62 79.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.465 0.744 . . . . 0.0 110.019 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -79.56 86.15 5.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.971 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 44.09 85.94 0.01 OUTLIER Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.488 1.117 . . . . 0.0 110.995 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.26 -72.91 0.14 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 0.793 . . . . 0.0 109.319 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.23 -37.62 55.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.44 ' HA ' HD23 ' A' ' 10' ' ' LEU . 11.1 mt -58.13 -67.07 0.38 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -54.03 -21.13 16.51 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.496 1.123 . . . . 0.0 111.022 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -78.25 -26.16 47.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 0.741 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.4 mtpp -69.56 -38.57 77.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 15.3 mt -82.56 -47.66 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.2 m -43.76 -31.22 0.77 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.37 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 20' ' ' SER . 0.2 OUTLIER -81.26 -40.13 24.21 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 110.042 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -56.43 -53.64 55.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.464 HD13 ' CA ' ' A' ' 80' ' ' GLN . 41.4 mt -59.94 -47.78 84.39 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.147 . . . . 0.0 109.359 179.944 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 17.0 mmm180 -61.82 -26.63 68.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . 0.404 ' N ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -56.65 -17.97 10.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.995 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.937 HD11 ' SD ' ' A' ' 35' ' ' MET . 3.2 mt -93.24 -57.89 2.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 20.7 t -40.02 -32.71 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.959 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -85.24 -44.99 12.41 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.099 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -53.96 153.26 4.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.323 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 22.0 m -112.18 -34.81 5.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 48.9 mm -60.68 -74.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.3 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.452 ' CD1' ' HB3' ' A' ' 21' ' ' LEU . 3.2 mm 65.33 95.18 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.613 ' OD1' HG23 ' A' ' 31' ' ' VAL . 8.7 p30 -145.25 -175.86 4.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -60.19 -18.24 46.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 110.341 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -78.19 -45.91 21.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.56 1.162 . . . . 0.0 110.268 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.86 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.6 t -54.43 -55.83 13.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.821 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -54.58 -40.77 69.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.287 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 95.8 m-20 -63.11 -46.67 86.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -66.62 -60.35 2.79 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.937 ' SD ' HD11 ' A' ' 21' ' ' LEU . 29.8 ttp -48.09 -42.79 29.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.017 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.466 ' HA ' HD23 ' A' ' 36' ' ' LEU . 7.9 mt -49.04 -54.98 13.48 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.2 tmmt? -45.57 -54.81 7.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.301 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 8.0 mm-40 -55.3 -27.25 45.56 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.5 1.125 . . . . 0.0 110.325 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.67 HG23 ' O ' ' A' ' 35' ' ' MET . 52.8 t -83.75 -63.34 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 36' ' ' LEU . 78.5 m -42.15 -29.73 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 108.325 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.436 ' N ' ' C ' ' A' ' 39' ' ' VAL . 11.8 m -66.32 -53.69 33.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 110.463 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -46.69 -52.08 14.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.485 ' O ' ' HB3' ' A' ' 46' ' ' ALA . 1.3 mm? -57.18 -48.36 78.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.823 HD21 HD13 ' A' ' 50' ' ' ILE . 16.3 mt -59.49 -38.05 79.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -79.91 3.56 19.47 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 110.291 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 47' ' ' ASP . . . -98.86 -57.49 2.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.496 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 3.1 m-20 156.7 -25.89 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.825 HG12 HG23 ' A' ' 53' ' ' VAL . 48.7 t -40.37 158.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.5 t-20 -78.77 140.97 38.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.283 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.823 HD13 HD21 ' A' ' 44' ' ' LEU . 1.9 tp -69.09 -38.68 78.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.503 ' CD ' HG23 ' A' ' 50' ' ' ILE . 11.4 mptt -61.24 -38.19 85.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.138 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.809 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -78.46 -42.88 28.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.825 HG23 HG12 ' A' ' 48' ' ' VAL . 2.2 t -55.43 -22.36 11.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.118 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 36.1 mttt -80.26 -17.42 52.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -94.38 -16.41 23.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 110.318 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.679 ' O ' HG23 ' A' ' 60' ' ' VAL . 0.7 OUTLIER -77.24 -50.82 12.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 17.5 ptt180 -45.5 -54.34 7.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.42 1.075 . . . . 0.0 110.314 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.405 ' CG ' ' H ' ' A' ' 59' ' ' ASN . 6.4 pt-20 -60.81 -57.16 13.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 110.27 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.405 ' H ' ' CG ' ' A' ' 58' ' ' GLU . 0.7 OUTLIER -48.2 -30.73 4.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.33 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.679 HG23 ' O ' ' A' ' 56' ' ' LEU . 58.5 t -76.39 -65.67 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.466 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.2 OUTLIER -45.27 -41.1 8.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.251 -179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 9.3 t -60.08 -39.4 85.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.993 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.492 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -63.34 -13.62 41.09 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 1.15 . . . . 0.0 109.33 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.552 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -100.08 -149.15 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.552 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.6 t0 175.28 51.57 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.821 HD21 HD12 ' A' ' 32' ' ' LEU . 1.6 mt -42.87 -41.78 3.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.419 ' CG ' ' OD1' ' A' ' 65' ' ' ASP . 0.2 OUTLIER -40.99 -36.46 0.67 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.276 179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.426 ' O ' ' CG ' ' A' ' 69' ' ' MET . 2.5 mt-10 -117.2 75.88 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 0.0 110.29 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.426 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 11.8 mtt -159.88 103.15 1.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.468 1.105 . . . . 0.0 111.02 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -81.64 -52.58 7.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 2.5 m 178.92 154.02 0.4 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.042 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 156.87 143.36 3.64 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.507 1.13 . . . . 0.0 111.027 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.72 -39.24 76.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 0.0 109.326 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.425 ' O ' ' N ' ' A' ' 77' ' ' LYS . 18.9 m-80 -47.46 -51.46 20.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.267 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.877 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.0 OUTLIER -39.06 -65.44 0.37 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.949 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -51.19 -37.33 45.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.3 OUTLIER -66.11 -71.76 0.18 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.418 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 14.7 ptm -48.11 -26.57 1.92 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.877 HD12 ' C ' ' A' ' 75' ' ' LYS . 10.7 mt -77.72 -40.32 27.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.464 ' CA ' HD13 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -64.46 -21.37 66.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.301 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -92.16 -47.07 7.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 0.0 109.567 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.16 -47.34 9.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.334 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 88.8 t -62.82 -48.6 87.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.329 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -54.76 -34.74 62.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.497 ' O ' ' CG2' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -61.3 -44.96 96.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.333 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -68.17 -8.91 42.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.269 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.756 HD22 ' CG2' ' A' ' 90' ' ' VAL . 72.5 mt -94.57 -89.8 0.22 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.576 HG23 ' C ' ' A' ' 87' ' ' LEU . 2.4 t 75.02 -0.15 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.109 . . . . 0.0 109.302 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 19.5 mmtt -118.03 -35.78 3.78 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.756 ' CG2' HD22 ' A' ' 87' ' ' LEU . 17.8 t -68.16 -30.52 48.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.155 . . . . 0.0 109.322 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.536 ' O ' HG12 ' A' ' 92' ' ' VAL . 20.1 tptt -99.56 82.17 2.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.723 HG22 ' H ' ' A' ' 93' ' ' TYR . 2.2 p 44.67 -169.05 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.723 ' H ' HG22 ' A' ' 92' ' ' VAL . 14.2 p90 -108.16 -34.9 6.71 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.482 ' N ' ' CD1' ' A' ' 93' ' ' TYR . 0.3 OUTLIER 45.19 79.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.025 -179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 47.85 -148.61 3.69 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.496 1.122 . . . . 0.0 111.007 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -177.0 3.18 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.517 1.798 . . . . 0.0 111.008 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 84.5 p -97.09 114.13 25.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.993 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -102.21 165.08 11.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 109.956 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.054 0 O-C-N 124.505 1.128 . . . . 0.0 110.985 -179.974 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.033 0 N-CA-C 110.991 -0.844 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -166.34 -60.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 0.773 . . . . 0.0 110.016 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.2 m 63.05 114.26 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.028 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 145.25 156.1 6.72 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.478 1.111 . . . . 0.0 110.995 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -166.01 95.02 0.58 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 0.757 . . . . 0.0 109.958 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 178.94 -55.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 110.016 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.605 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 131.21 -97.06 0.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.567 1.167 . . . . 0.0 111.013 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.605 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 78.19 -70.43 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.569 0.805 . . . . 0.0 109.34 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -41.67 -29.88 0.2 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.557 1.16 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.421 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.7 mt -56.11 -77.4 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.34 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.78 -25.76 1.66 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.983 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.1 -41.41 77.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.749 . . . . 0.0 110.318 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.4 ' N ' ' O ' ' A' ' 10' ' ' LEU . 5.0 mtpt -58.27 -50.13 74.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 109.295 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.614 HD11 ' CD2' ' A' ' 43' ' ' LEU . 13.1 mt -68.35 -45.79 81.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.6 m -40.3 -58.42 1.52 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.525 1.14 . . . . 0.0 110.419 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -52.58 -39.58 61.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.962 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.644 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -61.3 -52.59 64.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.266 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.482 HD21 HG11 ' A' ' 83' ' ' VAL . 55.9 mt -65.69 -33.89 76.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.0 mmt180 -70.63 -33.96 71.56 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.14 -28.65 58.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 110.01 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.758 HD11 ' CE ' ' A' ' 35' ' ' MET . 11.1 mt -76.06 -50.84 13.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -58.86 -18.1 29.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.977 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 52.6 m-20 -98.01 -16.72 19.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -88.84 137.27 32.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.514 1.134 . . . . 0.0 109.261 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.0 m -86.61 -32.04 20.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.447 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.474 ' O ' HG21 ' A' ' 31' ' ' VAL . 22.2 mm -105.48 126.3 60.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.31 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.56 HD11 ' HD3' ' A' ' 76' ' ' ARG . 3.5 mm -112.91 85.27 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.275 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.419 ' OD1' HG23 ' A' ' 31' ' ' VAL . 54.2 p30 -112.83 178.91 4.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.792 ' HG3' HD13 ' A' ' 66' ' ' LEU . 0.9 OUTLIER -48.83 -56.93 7.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.412 ' O ' ' C ' ' A' ' 31' ' ' VAL . 0.8 OUTLIER -38.54 -59.26 0.94 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.283 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.712 ' CG1' HD22 ' A' ' 21' ' ' LEU . 71.7 t -39.62 -71.1 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.63 -64.15 0.75 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.115 . . . . 0.0 109.345 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.3 t30 -41.34 -56.63 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.28 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -54.41 -57.63 10.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.758 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -48.62 -49.91 35.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.469 1.106 . . . . 0.0 110.978 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.403 HD11 ' HG3' ' A' ' 61' ' ' LYS . 17.0 mt -51.94 -23.43 4.99 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.31 -32.92 61.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.418 ' N ' ' O ' ' A' ' 35' ' ' MET . 19.2 mm-40 -85.71 -25.6 26.38 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.423 HG13 HD13 ' A' ' 14' ' ' ILE . 79.4 t -84.32 -60.08 2.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 109.268 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.477 ' O ' HD12 ' A' ' 44' ' ' LEU . 13.6 p -44.74 -27.91 0.56 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.286 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.433 ' O ' ' N ' ' A' ' 45' ' ' GLU . 3.3 m -65.65 -58.04 6.68 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.406 1.066 . . . . 0.0 110.413 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.472 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.16 -50.37 6.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.614 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.2 mm? -59.87 -51.88 67.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.286 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.477 HD12 ' O ' ' A' ' 40' ' ' CYS . 7.4 mt -56.81 -32.59 65.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.433 ' N ' ' O ' ' A' ' 41' ' ' THR . 1.9 mt-10 -83.63 4.35 28.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -97.37 -51.93 3.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.488 ' CB ' ' O ' ' A' ' 46' ' ' ALA . 2.5 m-20 156.74 -26.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.725 HG12 HG23 ' A' ' 53' ' ' VAL . 18.7 t -40.54 150.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.431 ' HB3' HD23 ' A' ' 52' ' ' LEU . 3.6 t-20 -76.4 138.92 40.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.595 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.5 tp -51.17 -41.39 23.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.595 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -62.84 -44.94 94.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.431 HD23 ' HB3' ' A' ' 49' ' ' ASN . 0.8 OUTLIER -58.24 -43.37 87.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.455 1.097 . . . . 0.0 109.336 -180.0 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.725 HG23 HG12 ' A' ' 48' ' ' VAL . 11.3 t -67.59 -19.63 25.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -76.15 -25.23 55.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 0.0 109.333 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 13.4 mm100 -94.17 -15.3 24.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.554 1.159 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.415 ' O ' ' C ' ' A' ' 57' ' ' ARG . 0.5 OUTLIER -75.15 -65.4 0.89 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.094 . . . . 0.0 109.264 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 56' ' ' LEU . 0.3 OUTLIER -37.93 -59.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 110.294 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -49.3 -53.76 20.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.488 1.117 . . . . 0.0 110.335 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -56.27 -39.27 72.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 34.6 t -65.3 -61.25 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.403 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.4 mtmt -44.56 -41.7 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 8.8 t -61.08 -47.67 85.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.61 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -52.1 -24.89 7.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.763 ' N ' HD13 ' A' ' 64' ' ' ILE . 1.0 OUTLIER -90.91 -144.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.534 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER 173.35 92.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.14 . . . . 0.0 109.279 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.792 HD13 ' HG3' ' A' ' 29' ' ' GLU . 5.1 mt -75.6 -50.38 15.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.27 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -42.84 -46.61 5.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.322 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -68.74 -138.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.7 mtt 68.75 111.98 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -116.09 -37.25 3.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 2.5 m 178.41 163.44 0.72 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.461 1.101 . . . . 0.0 110.033 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 98.29 137.49 9.75 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.54 1.15 . . . . 0.0 110.978 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.78 HD12 HH12 ' A' ' 76' ' ' ARG . 0.7 OUTLIER -89.51 53.91 2.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 0.776 . . . . 0.0 109.288 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.455 ' O ' ' N ' ' A' ' 77' ' ' LYS . 36.2 t-20 -97.14 -35.8 10.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.109 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.509 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.0 OUTLIER -40.92 -52.5 3.08 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.78 HH12 HD12 ' A' ' 73' ' ' LEU . 3.7 mtm-85 -53.65 -41.59 66.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 0.0 110.323 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 74' ' ' ASN . 14.7 mmmt -63.26 -71.55 0.16 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.125 . . . . 0.0 109.293 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.472 ' HE1' ' HA ' ' A' ' 64' ' ' ILE . 13.6 ptm -49.09 -24.44 1.61 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 111.02 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.509 HD12 ' C ' ' A' ' 75' ' ' LYS . 29.0 mt -74.9 -59.26 3.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -46.18 -26.14 0.72 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 0.0 110.259 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.435 ' O ' ' N ' ' A' ' 85' ' ' LYS . 1.0 OUTLIER -92.98 -50.9 5.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.618 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -47.89 -45.11 30.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.482 HG11 HD21 ' A' ' 18' ' ' LEU . 57.7 t -63.85 -66.58 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.919 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.2 m-85 -51.72 -20.32 2.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 0.0 110.962 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.547 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -75.37 -70.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 1.132 . . . . 0.0 109.32 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . . . . . . . . . 59.4 mm-40 -38.77 -29.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.342 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.919 HD12 ' HA ' ' A' ' 84' ' ' PHE . 98.3 mt -58.56 -80.44 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.547 HG23 ' O ' ' A' ' 85' ' ' LYS . 10.1 t 73.94 0.87 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -141.29 29.29 1.81 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.634 HG21 HD22 ' A' ' 87' ' ' LEU . 17.7 t -138.26 155.11 28.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 9.6 tptt 66.55 -84.9 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.308 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.402 HG22 ' CD1' ' A' ' 93' ' ' TYR . 1.2 p -105.51 138.17 31.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.28 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.423 ' CG ' ' N ' ' A' ' 94' ' ' SER . 24.7 p90 -42.66 -37.13 1.62 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 110.982 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.423 ' N ' ' CG ' ' A' ' 93' ' ' TYR . 47.4 t -174.18 -47.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.105 . . . . 0.0 109.972 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 49.73 -149.47 5.4 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.491 1.119 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -174.79 2.06 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.529 1.805 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -167.86 -58.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.447 1.092 . . . . 0.0 110.006 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 64.04 125.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.994 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 O-C-N 124.513 1.133 . . . . 0.0 111.014 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.019 0 N-CA-C 110.958 -0.857 . . . . 0.0 110.958 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 64.3 p -59.82 164.62 3.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 0.759 . . . . 0.0 110.057 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.7 t 49.92 84.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.119 . . . . 0.0 110.01 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 135.47 -162.14 24.82 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.47 1.106 . . . . 0.0 110.974 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -177.72 108.89 0.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 0.755 . . . . 0.0 109.961 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 10.3 t 178.16 134.28 0.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 110.014 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.626 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . -74.16 -97.66 0.1 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.446 1.091 . . . . 0.0 111.037 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.626 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 79.9 -76.32 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 0.783 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.0 m-20 -47.61 -32.96 6.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 109.245 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.487 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.2 mt -52.7 -76.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.304 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -47.78 -25.79 3.73 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.501 1.125 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.94 -37.79 86.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 0.772 . . . . 0.0 110.306 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -62.12 -49.44 75.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.833 HD13 HD11 ' A' ' 87' ' ' LEU . 36.7 mt -70.98 -45.13 74.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.284 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.5 m -40.85 -42.21 1.76 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.555 1.159 . . . . 0.0 110.393 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.56 -43.68 84.38 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.013 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -51.55 -60.67 2.88 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.533 1.146 . . . . 0.0 109.327 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.774 HD21 HG11 ' A' ' 83' ' ' VAL . 71.3 mt -52.78 -37.71 60.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.43 -46.59 88.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 13.9 t -45.95 -34.72 4.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.968 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.798 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.7 mt -71.7 -59.97 2.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.2 t -46.92 -27.8 1.39 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.033 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 37.5 m-80 -110.62 41.11 1.84 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.478 1.111 . . . . 0.0 109.35 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.434 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -115.66 145.92 42.3 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.426 1.079 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.5 m -93.2 -43.78 8.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.492 1.12 . . . . 0.0 110.423 -179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 24.1 mm -105.79 123.07 60.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 7.8 mm -107.77 92.95 2.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.123 . . . . 0.0 109.281 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.545 ' OD1' HG23 ' A' ' 31' ' ' VAL . 27.9 p30 -131.75 169.94 15.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.408 ' O ' ' C ' ' A' ' 30' ' ' GLU . 11.1 tt0 -45.05 -53.05 8.32 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.408 ' C ' ' O ' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -37.8 -57.39 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.41 1.069 . . . . 0.0 110.275 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.545 HG23 ' OD1' ' A' ' 28' ' ' ASN . 69.9 t -40.1 -71.04 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.592 HD12 HD21 ' A' ' 66' ' ' LEU . 0.6 OUTLIER -44.72 -63.94 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.342 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -41.14 -52.99 3.21 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.331 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -58.8 -58.4 8.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.499 1.125 . . . . 0.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.798 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -42.78 -49.25 5.73 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.117 . . . . 0.0 110.992 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.832 HD11 ' HG3' ' A' ' 61' ' ' LYS . 21.8 mt -49.68 -37.63 29.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.4 OUTLIER -61.13 -30.61 70.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.458 1.099 . . . . 0.0 109.313 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 15.7 mm-40 -87.35 -27.18 22.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.247 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.404 ' O ' ' C ' ' A' ' 40' ' ' CYS . 61.2 t -81.6 -61.16 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.447 1.092 . . . . 0.0 109.288 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.464 ' HB2' HG13 ' A' ' 53' ' ' VAL . 14.5 p -41.79 -40.14 1.96 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.517 1.136 . . . . 0.0 108.309 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.441 HG22 ' CD ' ' A' ' 45' ' ' GLU . 15.9 m -53.8 -55.17 28.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.549 1.156 . . . . 0.0 110.448 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.463 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.63 -51.06 9.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.284 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.488 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.67 -44.44 90.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.09 . . . . 0.0 109.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.411 HD11 HG11 ' A' ' 53' ' ' VAL . 8.2 mt -64.46 -31.79 73.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.441 ' CD ' HG22 ' A' ' 41' ' ' THR . 68.6 mt-10 -79.72 4.19 17.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 110.307 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -98.97 -83.6 0.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.27 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 1.8 m-20 167.17 42.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.29 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.776 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.9 m -96.69 -174.26 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.429 ' O ' ' N ' ' A' ' 52' ' ' LEU . 6.9 t-20 -101.28 124.02 46.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.517 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -39.18 -55.13 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.372 179.951 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.517 ' N ' HG23 ' A' ' 50' ' ' ILE . 10.2 mmtm -46.89 -48.94 21.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.429 ' N ' ' O ' ' A' ' 49' ' ' ASN . 1.0 OUTLIER -61.61 -38.66 88.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.536 1.147 . . . . 0.0 109.339 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.776 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.9 t -65.33 -25.27 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.545 1.153 . . . . 0.0 109.3 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -86.03 -29.15 23.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -83.62 -14.07 52.84 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.581 1.176 . . . . 0.0 110.327 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.592 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -84.53 -58.86 2.56 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.335 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.592 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.2 ptp180 -39.19 -50.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 110.318 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.421 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 8.6 pt-20 -64.66 -56.42 13.9 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.113 . . . . 0.0 110.278 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.421 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.3 -42.88 15.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.326 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.425 ' O ' ' HB3' ' A' ' 63' ' ' ALA . 3.1 t -59.07 -63.49 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.285 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.832 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.2 mtmp? -49.86 -38.8 36.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 109.264 -179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.78 -29.67 70.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.986 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.572 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.49 -14.91 62.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.625 HG23 ' CE ' ' A' ' 78' ' ' MET . 1.4 mm -108.5 -147.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.527 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.4 t0 170.81 92.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.592 HD21 HD12 ' A' ' 32' ' ' LEU . 0.6 OUTLIER -87.08 -49.27 7.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -44.88 -41.98 7.62 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -80.77 -142.25 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 0.0 110.316 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.443 ' CE ' ' HG3' ' A' ' 75' ' ' LYS . 3.9 mtt 61.87 106.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.989 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.407 ' O ' ' CB ' ' A' ' 71' ' ' SER . . . -49.71 -39.78 38.18 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.515 1.134 . . . . 0.0 109.275 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.407 ' CB ' ' O ' ' A' ' 70' ' ' ALA . 0.5 OUTLIER 166.35 159.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.537 1.148 . . . . 0.0 110.022 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 126.51 142.15 5.61 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.478 1.111 . . . . 0.0 110.986 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.7 mt -92.07 50.72 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 0.762 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -96.98 -15.87 20.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.249 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.538 ' C ' HD12 ' A' ' 79' ' ' ILE . 5.1 mppt? -47.31 -66.57 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.89 -36.14 26.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.448 1.093 . . . . 0.0 110.301 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 4.1 mtpt -65.08 -70.73 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 0.0 109.304 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.625 ' CE ' HG23 ' A' ' 64' ' ' ILE . 4.9 ptm -56.16 -21.75 24.67 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 111.017 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.538 HD12 ' C ' ' A' ' 75' ' ' LYS . 40.9 mt -74.38 -47.63 39.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.519 1.137 . . . . 0.0 109.309 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -49.63 -25.96 3.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.9 t-80 -92.93 -54.05 3.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.604 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -43.78 -59.14 2.37 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.774 HG11 HD21 ' A' ' 18' ' ' LEU . 76.2 t -42.08 -70.84 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.751 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.8 OUTLIER -43.04 -44.75 4.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 111.023 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.414 ' O ' ' N ' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -48.73 -68.35 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.98 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 89' ' ' LYS . 72.6 mm-40 -42.71 -48.16 5.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.833 HD11 HD13 ' A' ' 14' ' ' ILE . 0.4 OUTLIER -51.31 -42.44 61.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.751 HG23 ' O ' ' A' ' 84' ' ' PHE . 29.2 t -59.06 -20.65 17.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 109.315 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -109.96 57.04 0.62 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 85.9 t -131.16 157.25 43.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.35 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.415 ' C ' HG12 ' A' ' 92' ' ' VAL . 20.6 mttm 57.7 -179.7 0.06 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.78 HG22 ' CE1' ' A' ' 93' ' ' TYR . 7.6 p 41.44 62.68 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.464 1.103 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.78 ' CE1' HG22 ' A' ' 92' ' ' VAL . 44.6 p90 38.11 -158.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.446 1.091 . . . . 0.0 110.998 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.442 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 89.0 p -162.4 124.26 2.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.998 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 43.15 -145.45 1.12 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.499 1.124 . . . . 0.0 111.048 -179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 97.62 1.09 Allowed 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.486 1.782 . . . . 0.0 111.003 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 64.0 p -145.22 148.04 33.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.983 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 73.83 -58.37 0.59 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.999 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.5 1.125 . . . . 0.0 111.033 179.98 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 N-CA-C 111.009 -0.837 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 45.0 t -127.22 85.15 2.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 0.758 . . . . 0.0 109.977 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 72.9 m -112.0 130.65 55.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.026 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -102.86 104.71 2.61 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.461 1.101 . . . . 0.0 111.04 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 70.8 m -127.53 -53.49 1.36 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 0.77 . . . . 0.0 110.026 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 41.3 t 51.06 99.14 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.48 1.112 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.641 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 120.86 130.34 3.85 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.531 1.144 . . . . 0.0 110.979 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.641 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.26 -64.62 0.15 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 0.787 . . . . 0.0 109.333 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -63.15 -28.53 70.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.488 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.1 mt -54.98 -73.51 0.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.145 . . . . 0.0 109.293 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -44.98 -29.09 1.99 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.503 1.127 . . . . 0.0 110.971 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -54.46 42.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 0.743 . . . . 0.0 110.234 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.487 ' HE3' HD23 ' A' ' 10' ' ' LEU . 5.0 mttm -46.99 -39.62 12.86 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.283 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.501 ' O ' ' HB3' ' A' ' 17' ' ' ALA . 23.5 mt -77.29 -43.53 30.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 84.3 m -42.51 -56.0 3.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.138 . . . . 0.0 110.398 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.43 -35.38 72.0 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 110.02 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.562 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -62.93 -53.85 47.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.9 mt -66.2 -36.55 83.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -70.04 -27.22 64.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.107 . . . . 0.0 110.309 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -60.35 -36.25 77.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.514 1.134 . . . . 0.0 110.033 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.844 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.5 mt -67.78 -52.15 40.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.555 1.159 . . . . 0.0 109.251 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.3 -27.33 14.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.027 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 30.5 m-20 -104.83 24.27 12.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -112.09 152.03 28.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.472 1.108 . . . . 0.0 109.269 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -113.52 -30.36 6.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.401 ' O ' ' O ' ' A' ' 27' ' ' ILE . 4.0 mp -69.27 -69.72 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.422 HG22 ' HE2' ' A' ' 75' ' ' LYS . 3.0 mm 56.19 106.13 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.403 ' OD1' ' C ' ' A' ' 28' ' ' ASN . 56.0 p30 -165.52 -169.05 1.48 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.462 ' HA ' HD13 ' A' ' 66' ' ' LEU . 7.8 tt0 -59.62 -39.69 85.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -58.16 -50.62 72.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.153 . . . . 0.0 110.28 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.658 ' CG1' HD22 ' A' ' 21' ' ' LEU . 76.5 t -49.8 -71.1 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.334 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.762 HD11 HG13 ' A' ' 64' ' ' ILE . 1.3 tt -40.55 -46.59 2.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.559 1.162 . . . . 0.0 109.309 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 3.7 t30 -61.13 -49.4 77.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.15 . . . . 0.0 109.288 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.416 ' O ' ' N ' ' A' ' 37' ' ' LYS . . . -64.69 -68.0 0.39 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.844 ' CE ' HD11 ' A' ' 21' ' ' LEU . 5.2 tmm? -39.62 -36.37 0.4 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 110.982 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.501 HD21 HG11 ' A' ' 60' ' ' VAL . 7.0 mt -55.84 -51.03 68.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.354 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 34' ' ' ALA . 0.0 OUTLIER -49.74 -32.31 13.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 33.5 mm-40 -77.99 -27.86 49.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.466 1.104 . . . . 0.0 110.29 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.437 ' N ' ' O ' ' A' ' 36' ' ' LEU . 95.8 t -83.63 -59.36 2.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.47 ' HB2' ' CG1' ' A' ' 53' ' ' VAL . 13.7 p -42.35 -39.47 2.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 108.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.947 HG22 ' OE1' ' A' ' 45' ' ' GLU . 3.0 m -51.06 -55.9 15.23 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 110.433 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.428 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.38 -47.51 13.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.567 1.167 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.595 ' O ' HG22 ' A' ' 48' ' ' VAL . 1.2 mm? -61.38 -35.44 77.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.48 HD12 ' HA ' ' A' ' 41' ' ' THR . 11.1 mt -75.04 -32.46 61.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.947 ' OE1' HG22 ' A' ' 41' ' ' THR . 31.4 mt-10 -81.73 5.15 19.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.139 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -93.96 -82.73 0.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 109.29 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 171.63 40.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.7 ' CG2' HG23 ' A' ' 53' ' ' VAL . 5.2 m -108.39 175.79 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 36.3 t30 -86.68 147.34 25.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.641 HG23 ' HD2' ' A' ' 51' ' ' LYS . 1.7 tp -60.86 -40.37 84.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.103 . . . . 0.0 109.29 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.641 ' HD2' HG23 ' A' ' 50' ' ' ILE . 0.1 OUTLIER -64.61 -45.58 86.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.242 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 55' ' ' GLN . 82.5 mt -55.86 -51.13 68.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.7 HG23 ' CG2' ' A' ' 48' ' ' VAL . 3.9 t -55.59 -18.73 4.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.136 . . . . 0.0 109.321 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.414 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 3.4 tttt -85.3 -18.64 33.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.27 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.42 ' N ' ' O ' ' A' ' 52' ' ' LEU . 19.9 mt-30 -92.02 -14.2 29.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.314 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.768 HD12 ' HG3' ' A' ' 86' ' ' GLU . 0.0 OUTLIER -81.58 -45.03 16.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.265 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.414 ' NE ' ' HA ' ' A' ' 54' ' ' LYS . 15.3 ptp180 -55.51 -52.75 62.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 110.316 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.463 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -54.6 -54.11 45.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 110.282 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.463 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -57.4 -23.81 51.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.501 HG11 HD21 ' A' ' 36' ' ' LEU . 3.9 t -84.26 -66.9 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.135 . . . . 0.0 109.307 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.462 ' HG3' ' CD1' ' A' ' 36' ' ' LEU . 13.7 mtmt -48.26 -46.46 35.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 7.9 t -56.18 -28.28 57.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 0.0 110.014 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.635 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.18 -16.17 59.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.762 HG13 HD11 ' A' ' 32' ' ' LEU . 1.1 mm -105.86 -157.37 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.315 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.614 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.3 OUTLIER -175.56 -54.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.265 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.462 HD13 ' HA ' ' A' ' 29' ' ' GLU . 0.6 OUTLIER 70.02 -60.96 0.47 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -44.16 -30.79 0.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 0.0 110.297 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.432 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -103.88 74.24 1.21 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 110.277 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 10.2 mmt -137.85 -114.34 0.16 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 43.78 72.83 0.17 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 174.35 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.027 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -155.38 121.16 1.07 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.486 1.117 . . . . 0.0 110.952 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.3 mt -80.98 60.8 4.33 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 0.792 . . . . 0.0 109.264 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.453 ' O ' ' N ' ' A' ' 77' ' ' LYS . 2.9 m-20 -96.93 -5.09 38.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.445 ' HA ' ' CG ' ' A' ' 78' ' ' MET . 5.7 mtpt -40.18 -64.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 109.251 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.2 mtt180 -47.79 -34.47 8.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 110.351 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 74' ' ' ASN . 2.7 ttmm -74.08 -67.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 109.246 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.613 ' HE1' HG23 ' A' ' 64' ' ' ILE . 8.4 ptm -54.14 -18.45 3.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.003 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.44 ' N ' ' O ' ' A' ' 75' ' ' LYS . 73.3 mt -85.77 -50.14 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -53.91 -22.62 10.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 110.327 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -93.03 -61.67 1.53 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.102 . . . . 0.0 109.606 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.38 -51.05 3.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.25 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.409 HG23 ' O ' ' A' ' 79' ' ' ILE . 69.1 t -51.73 -70.0 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.471 1.107 . . . . 0.0 109.28 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -51.4 -27.75 10.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.478 1.111 . . . . 0.0 111.03 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.06 -23.14 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.768 ' HG3' HD12 ' A' ' 56' ' ' LEU . 12.7 tp10 -90.03 -15.79 31.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 110.299 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.488 HD11 ' CD1' ' A' ' 14' ' ' ILE . 3.9 mt -80.88 -17.87 49.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 26.8 m -98.76 -33.23 4.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.294 -179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -90.15 76.08 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.421 1.076 . . . . 0.0 109.26 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 1.6 m -140.8 178.33 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 3.2 mttt -80.72 103.03 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.571 1.169 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER 61.66 145.0 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -61.66 -174.3 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.464 1.102 . . . . 0.0 111.03 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -142.19 90.18 2.23 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.03 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 68.65 155.08 0.74 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.431 1.082 . . . . 0.0 111.002 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 117.43 4.89 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.501 1.79 . . . . 0.0 111.035 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 2.7 m -48.42 101.36 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.478 1.111 . . . . 0.0 110.041 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 37.0 t 64.13 99.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.489 1.118 . . . . 0.0 110.05 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.028 0 O-C-N 124.53 1.144 . . . . 0.0 110.966 -179.997 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.4 t 47.45 81.9 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.453 0.737 . . . . 0.0 110.002 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 176.62 167.88 0.49 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -41.7 164.09 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.512 1.133 . . . . 0.0 111.006 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 41.0 t 179.45 76.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 0.767 . . . . 0.0 109.978 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 t -70.08 82.45 0.51 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 110.01 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.44 72.11 0.23 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.52 1.138 . . . . 0.0 111.033 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -44.63 -67.85 0.25 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.774 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.405 ' O ' ' N ' ' A' ' 13' ' ' LYS . 0.8 OUTLIER -71.41 -46.5 60.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.81 HD11 ' HB2' ' A' ' 46' ' ' ALA . 3.3 mm? -42.59 -80.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.53 1.144 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.497 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -44.98 -29.61 2.18 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 110.956 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.66 -39.54 76.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.574 0.808 . . . . 0.0 110.324 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 10' ' ' LEU . 2.0 mttp -64.05 -51.89 61.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.565 HD13 HD11 ' A' ' 87' ' ' LEU . 52.6 mt -68.27 -42.82 84.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.497 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.0 OUTLIER -38.82 -54.46 1.61 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 110.423 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . 0.447 ' O ' ' CB ' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -62.65 -44.55 95.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.114 . . . . 0.0 109.982 -179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.429 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -47.83 -71.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.652 HD21 HG11 ' A' ' 83' ' ' VAL . 53.9 mt -49.58 -25.93 3.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.305 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.447 ' CB ' ' O ' ' A' ' 16' ' ' SER . 0.8 OUTLIER -65.84 -44.11 86.49 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.982 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.85 -41.72 7.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.142 . . . . 0.0 110.005 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.678 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.9 mt -62.66 -56.99 12.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.3 t -50.68 -24.02 3.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.093 . . . . 0.0 109.998 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 64.6 m-20 -121.52 44.29 2.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.499 1.124 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -111.46 158.97 18.51 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.278 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.6 m -118.2 -38.21 3.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 0.0 110.352 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.448 HG22 ' ND2' ' A' ' 28' ' ' ASN . 38.4 mm -75.78 -69.57 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 109.316 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 2.4 mm 63.24 96.94 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.448 ' ND2' HG22 ' A' ' 26' ' ' ILE . 1.9 p30 -165.41 174.77 9.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.444 ' HG3' HD13 ' A' ' 66' ' ' LEU . 6.7 tt0 -38.24 -34.03 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.582 1.176 . . . . 0.0 110.314 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 33' ' ' ASN . 1.0 OUTLIER -61.39 -66.05 0.6 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 110.28 -179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.663 ' CG1' HD22 ' A' ' 21' ' ' LEU . 87.3 t -40.01 -52.98 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.895 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -57.66 -44.34 85.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . 0.451 ' N ' ' O ' ' A' ' 30' ' ' GLU . 93.5 m-20 -62.35 -57.77 10.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.326 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.6 -62.28 1.84 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.283 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.678 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.5 tmm? -45.13 -48.97 12.15 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 111.013 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.495 HD11 ' HG3' ' A' ' 61' ' ' LYS . 6.8 mt -42.92 -55.02 3.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 0.0 109.286 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -55.01 12.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 27.6 mm-40 -51.09 -37.3 44.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.55 1.156 . . . . 0.0 110.304 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . . . . . . . . . 48.8 t -76.48 -65.15 0.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 55.8 m -41.55 -36.02 0.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 108.358 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.581 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.4 m -56.18 -54.72 41.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.553 1.158 . . . . 0.0 110.426 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.454 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.91 -48.07 16.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.268 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.652 ' HB3' HG11 ' A' ' 48' ' ' VAL . 1.1 mm? -60.67 -52.42 65.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.273 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 17.0 mt -56.55 -38.0 71.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.302 -179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.581 ' OE1' HG22 ' A' ' 41' ' ' THR . 62.0 mt-10 -77.36 1.08 20.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.81 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -98.78 -72.24 0.66 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 0.0 109.302 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.403 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 9.3 m-20 165.49 71.45 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.129 . . . . 0.0 109.322 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.795 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -143.9 163.6 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.453 ' N ' HG22 ' A' ' 48' ' ' VAL . 47.9 t30 -79.89 156.54 27.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.425 HG22 ' H ' ' A' ' 50' ' ' ILE . 2.0 tp -84.06 -40.02 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.527 1.142 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.423 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 7.9 mmtp -59.95 -37.07 78.5 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.339 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.813 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -80.6 -46.18 16.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.795 HG23 HG22 ' A' ' 48' ' ' VAL . 2.2 t -54.34 -22.01 7.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.6 -24.67 38.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.408 ' O ' ' HG3' ' A' ' 58' ' ' GLU . 0.0 OUTLIER -87.3 -12.55 46.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 110.324 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.628 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.1 OUTLIER -78.85 -55.74 4.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.134 . . . . 0.0 109.341 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.628 ' N ' HD23 ' A' ' 56' ' ' LEU . 14.6 ptp180 -46.05 -53.66 9.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.408 ' HG3' ' O ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -54.5 -47.27 73.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 110.339 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 -63.85 -20.98 66.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.098 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.614 HG23 ' O ' ' A' ' 56' ' ' LEU . 69.6 t -86.95 -42.57 15.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.136 . . . . 0.0 109.301 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.495 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -64.22 -21.58 66.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.106 . . . . 0.0 109.266 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.16 -31.53 62.75 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.46 1.1 . . . . 0.0 110.007 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.49 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -70.31 -13.99 62.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 109.304 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.584 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.3 mm -102.86 -152.43 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.438 1.087 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.584 ' H ' HG22 ' A' ' 64' ' ' ILE . 1.8 t70 177.22 84.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.895 HD21 HD12 ' A' ' 32' ' ' LEU . 0.6 OUTLIER -80.73 -21.56 41.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.494 ' CG ' ' OD1' ' A' ' 65' ' ' ASP . 11.4 pt-20 -53.26 -45.31 68.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 110.328 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 47.5 mt-10 -133.27 90.59 2.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.29 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.1 ptp -143.06 97.78 3.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 1.098 . . . . 0.0 110.983 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -116.29 -109.77 0.36 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.262 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.84 165.18 0.3 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.947 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . 98.71 -38.47 3.09 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.484 1.115 . . . . 0.0 110.989 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.42 ' C ' ' O ' ' A' ' 72' ' ' GLY . 0.7 OUTLIER 38.78 30.89 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 0.77 . . . . 0.0 109.307 179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.447 ' N ' ' O ' ' A' ' 72' ' ' GLY . 1.9 m120 -97.17 -13.22 22.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.448 ' O ' ' CG1' ' A' ' 79' ' ' ILE . 1.1 pttt -40.12 -55.58 2.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 109.341 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.404 ' HG3' ' N ' ' A' ' 77' ' ' LYS . 27.4 ptt180 -57.33 -41.41 79.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 110.283 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 74' ' ' ASN . 23.3 mmtt -60.12 -71.48 0.13 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 10.5 ptm -50.79 -26.05 5.2 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.974 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.621 ' O ' HG23 ' A' ' 83' ' ' VAL . 13.5 mt -68.68 -35.91 72.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.449 1.093 . . . . 0.0 109.26 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -64.49 -26.28 68.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.574 1.172 . . . . 0.0 110.302 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -92.64 -54.53 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.87 -53.13 3.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.652 HG11 HD21 ' A' ' 18' ' ' LEU . 76.3 t -49.06 -69.91 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -49.36 -42.06 40.81 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 110.983 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -41.66 -38.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.853 ' O ' HG23 ' A' ' 90' ' ' VAL . 45.2 mm-40 -84.31 -47.65 10.54 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.442 1.089 . . . . 0.0 110.296 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.565 HD11 HD13 ' A' ' 14' ' ' ILE . 56.4 mt -44.04 -48.84 8.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.424 HG23 ' N ' ' A' ' 89' ' ' LYS . 33.1 m -65.99 -46.9 86.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.424 ' N ' HG23 ' A' ' 88' ' ' VAL . 0.0 OUTLIER -77.55 61.41 2.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.343 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.853 HG23 ' O ' ' A' ' 86' ' ' GLU . 49.4 t -135.08 -57.73 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.112 . . . . 0.0 109.318 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -48.11 -57.22 6.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.31 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 34.8 m -43.11 159.26 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.42 ' CE2' ' HA2' ' A' ' 95' ' ' GLY . 6.5 p90 -41.41 163.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 111.024 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 27.1 p -42.69 -90.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.011 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . 0.42 ' HA2' ' CE2' ' A' ' 93' ' ' TYR . . . 162.19 171.17 27.97 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.525 1.141 . . . . 0.0 110.981 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . 0.457 ' O ' ' CB ' ' A' ' 97' ' ' SER . 18.3 Cg_endo -74.97 59.31 5.13 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.448 1.762 . . . . 0.0 110.988 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . 0.457 ' CB ' ' O ' ' A' ' 96' ' ' PRO . 0.9 OUTLIER 81.86 103.31 0.06 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 110.02 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 14.9 t -73.08 81.45 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.991 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.041 0 O-C-N 124.439 1.087 . . . . 0.0 110.98 -179.962 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.22 133.94 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 0.769 . . . . 0.0 109.988 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m 171.26 116.02 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 110.032 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 177.52 138.83 3.13 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.492 1.12 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.7 159.66 4.35 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 0.771 . . . . 0.0 110.035 179.95 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 71.43 -63.14 0.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.017 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.59 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 176.25 -102.12 0.17 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.496 1.122 . . . . 0.0 111.029 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.59 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 77.37 -77.41 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 0.751 . . . . 0.0 109.334 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.79 -30.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.304 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 9.7 mt -59.09 -68.09 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.424 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -52.8 -19.58 6.97 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.57 -37.55 62.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 0.759 . . . . 0.0 110.335 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.4 -34.89 78.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.471 HG13 ' CB ' ' A' ' 42' ' ' ALA . 6.0 mt -84.63 -46.69 17.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.424 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.5 m -44.78 -35.65 2.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 110.399 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.44 -40.11 62.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.004 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.452 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -56.62 -64.32 0.91 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 109.267 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.645 HD13 ' HA ' ' A' ' 80' ' ' GLN . 64.3 mt -54.11 -20.64 6.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.13 -47.81 60.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 110.336 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . 0.47 ' O ' ' HB2' ' A' ' 24' ' ' ALA . 9.2 t -47.13 -37.68 10.29 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.569 1.168 . . . . 0.0 110.0 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.9 HD11 ' CE ' ' A' ' 35' ' ' MET . 7.7 mt -66.13 -55.82 14.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -48.5 -24.36 1.26 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 110.002 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 35.2 m-80 -118.91 40.8 3.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.47 ' HB2' ' O ' ' A' ' 20' ' ' SER . . . -127.12 132.98 50.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.295 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.2 m -101.45 -14.61 17.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CG2' ' ND2' ' A' ' 28' ' ' ASN . 44.8 mm -76.51 -73.88 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.239 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.486 ' H ' HG21 ' A' ' 31' ' ' VAL . 2.9 mm 59.11 97.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.67 ' OD1' HG23 ' A' ' 31' ' ' VAL . 12.5 p30 -162.04 -179.07 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.128 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.937 ' HG3' HD13 ' A' ' 66' ' ' LEU . 16.5 tt0 -50.34 -29.59 10.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.127 . . . . 0.0 110.258 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.12 -63.11 1.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 0.0 110.338 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.67 HG23 ' OD1' ' A' ' 28' ' ' ASN . 60.4 t -40.36 -55.26 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.706 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -55.39 -49.33 72.61 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.115 . . . . 0.0 109.272 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . 0.42 ' ND2' ' O ' ' A' ' 29' ' ' GLU . 94.2 m-20 -55.56 -58.54 7.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 109.248 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -55.94 -62.48 1.67 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.9 ' CE ' HD11 ' A' ' 21' ' ' LEU . 1.0 OUTLIER -44.45 -46.22 9.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.114 . . . . 0.0 110.981 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.691 HD11 ' HG3' ' A' ' 61' ' ' LYS . 9.0 mt -48.87 -55.49 11.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.343 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -44.09 -48.24 8.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.12 . . . . 0.0 109.351 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 43.5 mm-40 -63.91 -34.31 77.67 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 1.14 . . . . 0.0 110.299 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.636 HG23 ' O ' ' A' ' 35' ' ' MET . 45.7 t -74.37 -68.08 0.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.242 -179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 36' ' ' LEU . 13.7 p -42.31 -36.12 1.17 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 108.27 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.429 ' O ' ' N ' ' A' ' 45' ' ' GLU . 2.2 m -56.67 -49.25 75.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.398 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.471 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.71 -47.38 30.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.342 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.569 ' O ' HG13 ' A' ' 48' ' ' VAL . 1.3 mm? -65.04 -53.77 40.68 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 4.8 mt -54.77 -27.32 40.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.279 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 41' ' ' THR . 2.6 mt-10 -77.74 -0.39 26.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.401 ' HB3' HG13 ' A' ' 48' ' ' VAL . . . -105.39 10.6 33.34 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER 61.59 42.01 11.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.601 ' CG2' HG23 ' A' ' 53' ' ' VAL . 2.7 m -85.38 -163.25 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.307 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.488 ' N ' HG23 ' A' ' 48' ' ' VAL . 5.4 t-20 -109.12 118.85 37.82 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.543 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -46.51 -56.18 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.543 ' N ' HG23 ' A' ' 50' ' ' ILE . 2.6 mmtp -40.5 -51.65 2.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.802 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.1 OUTLIER -63.84 -49.72 71.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.601 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.4 t -51.0 -27.4 5.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -75.25 -38.99 60.27 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.401 ' O ' ' OE2' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.99 -13.67 60.91 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 110.312 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.557 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.43 -66.83 0.83 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.557 ' N ' HD23 ' A' ' 56' ' ' LEU . 2.9 ptt85 -40.59 -55.54 2.31 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.105 . . . . 0.0 110.277 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.451 ' OE2' ' N ' ' A' ' 59' ' ' ASN . 0.0 OUTLIER -52.88 -52.39 57.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.451 ' N ' ' OE2' ' A' ' 58' ' ' GLU . 3.2 m-20 -56.38 -33.22 65.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.537 1.148 . . . . 0.0 109.288 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.543 HG11 HG22 ' A' ' 83' ' ' VAL . 20.5 t -73.28 -64.36 0.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.318 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.691 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -48.43 -41.67 30.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.343 179.953 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -53.3 -40.7 64.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 109.99 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -64.24 -13.25 48.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.091 . . . . 0.0 109.33 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.62 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.0 -155.07 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.62 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.4 OUTLIER 175.38 105.46 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.564 1.165 . . . . 0.0 109.32 -179.989 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.937 HD13 ' HG3' ' A' ' 29' ' ' GLU . 0.9 OUTLIER -85.68 -32.82 21.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 66' ' ' LEU . 0.0 OUTLIER -38.31 -49.67 1.42 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.435 1.084 . . . . 0.0 110.316 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -131.25 82.48 2.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.501 ' CE ' ' HB3' ' A' ' 75' ' ' LYS . 0.0 OUTLIER -94.43 -10.46 32.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.999 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 63.42 -79.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.276 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.459 ' N ' ' O ' ' A' ' 69' ' ' MET . 0.6 OUTLIER -122.47 -85.02 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 110.04 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 128.93 77.61 0.2 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.53 1.143 . . . . 0.0 110.987 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.498 HD23 ' HA ' ' A' ' 73' ' ' LEU . 8.9 mt -122.47 -58.45 1.69 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 0.781 . . . . 0.0 109.255 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -86.88 -23.57 25.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.501 ' HB3' ' CE ' ' A' ' 69' ' ' MET . 0.0 OUTLIER -44.92 -66.1 0.44 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.421 ' HG2' ' N ' ' A' ' 77' ' ' LYS . 6.6 ptt180 -49.94 -29.86 9.19 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.421 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.1 OUTLIER -72.26 -69.32 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.419 ' HG3' ' N ' ' A' ' 79' ' ' ILE . 9.9 ptm -51.79 -25.97 8.72 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.998 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.593 HD11 HG21 ' A' ' 64' ' ' ILE . 24.6 mt -73.18 -23.3 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.15 . . . . 0.0 109.324 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.645 ' HA ' HD13 ' A' ' 18' ' ' LEU . 3.4 pt20 -71.68 -26.68 62.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.317 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -42.15 9.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.562 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -44.28 -63.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.543 HG22 HG11 ' A' ' 60' ' ' VAL . 48.1 t -51.69 -58.62 2.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 109.345 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.842 ' O ' HG23 ' A' ' 88' ' ' VAL . 1.0 OUTLIER -46.23 -47.35 17.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.15 . . . . 0.0 110.991 179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.427 ' O ' ' N ' ' A' ' 88' ' ' VAL . 0.0 OUTLIER -54.54 -65.7 0.53 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.843 ' O ' HG22 ' A' ' 90' ' ' VAL . 6.6 mm-40 -39.36 -49.49 2.0 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.304 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.541 ' CD2' HD11 ' A' ' 43' ' ' LEU . 0.2 OUTLIER -56.27 -47.57 78.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.258 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.842 HG23 ' O ' ' A' ' 84' ' ' PHE . 61.9 t -53.66 -62.28 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.438 1.086 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 25.3 mtmt -43.18 -65.27 0.51 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.098 . . . . 0.0 109.278 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.843 HG22 ' O ' ' A' ' 86' ' ' GLU . 28.1 m -67.32 -168.76 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 8.4 tttm 71.87 -60.4 0.52 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.692 ' O ' HG13 ' A' ' 92' ' ' VAL . 2.4 p -89.77 42.71 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -170.34 165.99 8.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.954 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -176.98 34.71 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 110.009 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -89.63 -85.92 1.31 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.529 1.143 . . . . 0.0 111.005 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 127.36 10.66 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.478 1.778 . . . . 0.0 111.023 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.0 t -158.68 -63.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 0.0 109.959 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 4.5 m 62.62 167.41 0.12 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 110.027 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 179.989 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.008 -0.837 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m -162.03 164.74 28.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 110.012 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.1 t -156.18 114.86 3.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 110.045 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.22 -124.96 0.97 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.509 1.131 . . . . 0.0 110.969 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.9 t -172.3 71.82 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 0.758 . . . . 0.0 109.967 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 29.5 t -174.04 -60.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.128 . . . . 0.0 109.994 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 126.07 89.37 0.74 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.507 1.13 . . . . 0.0 111.046 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.2 -51.31 47.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 0.747 . . . . 0.0 109.315 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -67.93 -39.05 83.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.451 1.094 . . . . 0.0 109.312 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.499 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.9 mt -52.65 -74.39 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.49 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -45.12 -25.16 0.99 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.5 1.125 . . . . 0.0 111.055 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.84 -51.22 60.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 0.78 . . . . 0.0 110.293 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.34 -55.72 19.65 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.5 HD11 ' CD2' ' A' ' 43' ' ' LEU . 15.9 mt -63.48 -49.83 81.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 109.329 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.49 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -38.5 -54.98 1.46 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.48 1.112 . . . . 0.0 110.401 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -60.57 -40.45 91.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.968 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.485 ' HB3' ' O ' ' A' ' 14' ' ' ILE . . . -54.34 -63.81 1.03 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.34 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.564 HD13 ' HG2' ' A' ' 80' ' ' GLN . 46.1 mt -51.11 -51.72 50.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.306 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.7 mmt180 -56.46 -28.1 58.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 110.285 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -59.94 -25.18 64.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.048 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.751 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.7 mt -84.86 -61.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.7 t -44.52 -30.25 0.85 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 109.966 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 53.2 m-20 -80.89 -41.99 22.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.327 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.442 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -57.01 173.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -128.72 -43.65 1.38 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 110.382 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 26' ' ' ILE . 3.9 mp -58.55 -64.98 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.098 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.449 HG22 ' HE2' ' A' ' 75' ' ' LYS . 5.7 mm 60.89 92.67 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.518 ' ND2' HG23 ' A' ' 31' ' ' VAL . 1.7 p30 -143.33 -165.1 2.01 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.515 1.134 . . . . 0.0 109.282 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 12.8 tt0 -55.05 -60.07 3.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.114 . . . . 0.0 110.328 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.4 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -39.62 -59.54 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.628 ' CG1' HD22 ' A' ' 21' ' ' LEU . 67.2 t -39.37 -70.83 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.341 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.46 HD13 HD11 ' A' ' 66' ' ' LEU . 0.2 OUTLIER -44.65 -64.38 0.71 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.122 . . . . 0.0 109.345 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.9 t30 -41.45 -53.92 3.25 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.15 -56.22 24.64 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.452 1.095 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.751 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -47.45 -48.62 26.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.489 HD11 ' HG2' ' A' ' 61' ' ' LYS . 18.2 mt -52.23 -30.32 26.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.272 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.74 -28.03 63.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.454 1.096 . . . . 0.0 109.333 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 35' ' ' MET . 8.6 mm-40 -90.99 -21.51 21.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.468 HG23 ' O ' ' A' ' 35' ' ' MET . 61.4 t -90.26 -58.99 3.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.289 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 16.2 p -42.1 -38.76 1.77 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.145 . . . . 0.0 108.317 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.897 HG22 ' OE1' ' A' ' 45' ' ' GLU . 2.2 m -58.61 -55.49 34.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.403 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.81 -49.8 5.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.5 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -60.6 -40.05 90.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.645 HD12 ' HA ' ' A' ' 41' ' ' THR . 4.3 mt -70.11 -27.26 64.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.313 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.897 ' OE1' HG22 ' A' ' 41' ' ' THR . 18.8 mt-10 -84.04 4.83 28.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -99.26 -86.5 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 109.303 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.2 t0 175.49 39.49 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 109.336 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.733 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.0 m -96.01 -174.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.453 ' HB3' HD23 ' A' ' 52' ' ' LEU . 53.7 t30 -100.65 137.41 39.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.527 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.5 tp -50.22 -43.09 21.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.527 ' CD ' HG23 ' A' ' 50' ' ' ILE . 2.0 mptt -63.37 -45.31 91.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.455 1.097 . . . . 0.0 109.322 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.453 HD23 ' HB3' ' A' ' 49' ' ' ASN . 1.2 mm? -56.7 -43.25 80.36 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.474 1.108 . . . . 0.0 109.231 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.733 HG23 ' CG2' ' A' ' 48' ' ' VAL . 15.3 t -68.36 -21.29 26.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 13.8 tmtt? -78.89 -41.31 30.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.453 ' HA ' ' CG ' ' A' ' 58' ' ' GLU . 6.5 mm100 -78.76 -14.86 59.05 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.39 -66.6 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.516 1.135 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.401 ' CG ' ' H ' ' A' ' 58' ' ' GLU . 1.4 ptt180 -39.89 -59.04 1.26 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.544 1.153 . . . . 0.0 110.304 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.453 ' CG ' ' HA ' ' A' ' 55' ' ' GLN . 0.0 OUTLIER -49.93 -52.05 36.31 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -55.37 -39.72 70.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.896 HG23 ' OE1' ' A' ' 86' ' ' GLU . 24.5 t -68.86 -43.95 82.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.489 ' HG2' HD11 ' A' ' 36' ' ' LEU . 0.7 OUTLIER -64.68 -27.05 68.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.336 179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -81.52 -17.89 46.96 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.999 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -74.85 -16.61 60.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.568 1.168 . . . . 0.0 109.295 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.547 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.6 mm -99.44 -147.32 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.547 ' H ' HG22 ' A' ' 64' ' ' ILE . 7.9 t0 176.33 54.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.46 HD11 HD13 ' A' ' 32' ' ' LEU . 0.8 OUTLIER -63.28 -35.38 80.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.133 . . . . 0.0 109.259 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -50.58 -38.39 45.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.464 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -140.43 64.82 1.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.537 1.148 . . . . 0.0 110.333 179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.429 ' O ' ' N ' ' A' ' 71' ' ' SER . 0.0 OUTLIER -102.09 -6.71 22.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 0.0 111.02 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.425 ' HB3' ' O ' ' A' ' 69' ' ' MET . . . 67.38 -71.29 0.1 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 73' ' ' LEU . 4.1 m -143.67 -58.63 0.4 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.49 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . 62.32 -77.95 0.02 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.536 1.147 . . . . 0.0 110.976 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.449 ' N ' ' O ' ' A' ' 71' ' ' SER . 0.5 OUTLIER 64.17 -74.43 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 0.785 . . . . 0.0 109.32 -179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 72' ' ' GLY . 2.6 m120 -68.19 -8.69 41.02 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.449 ' HE2' HG22 ' A' ' 27' ' ' ILE . 0.0 OUTLIER -39.74 -30.18 0.07 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.312 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.453 ' N ' ' C ' ' A' ' 74' ' ' ASN . 5.6 ptt180 -46.5 -26.09 0.8 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 110.3 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.428 ' N ' ' HG2' ' A' ' 76' ' ' ARG . 0.0 OUTLIER -70.83 -65.65 0.71 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.138 . . . . 0.0 109.316 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 5.5 ptm -58.73 -20.96 53.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 111.022 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.517 HG12 HD12 ' A' ' 64' ' ' ILE . 22.0 mt -75.89 -43.4 39.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.31 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.564 ' HG2' HD13 ' A' ' 18' ' ' LEU . 0.4 OUTLIER -50.84 -24.73 3.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 110.314 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -92.94 -48.07 6.7 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.604 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.36 -36.61 0.85 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 98.6 t -68.88 -70.17 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -46.67 -36.68 7.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 111.019 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.25 -29.59 33.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 109.289 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.896 ' OE1' HG23 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -90.26 -26.54 20.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 44.0 mt -72.79 -44.03 62.05 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.504 HG22 HG23 ' A' ' 92' ' ' VAL . 3.3 p -61.44 -28.4 43.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.404 ' O ' ' C ' ' A' ' 90' ' ' VAL . 1.7 mttp -72.44 -73.49 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.5 1.125 . . . . 0.0 109.291 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.705 HG22 ' O ' ' A' ' 86' ' ' GLU . 3.7 m -40.18 -61.61 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . 0.661 ' H ' HG23 ' A' ' 90' ' ' VAL . 2.0 mptt -132.23 120.23 21.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 1.128 . . . . 0.0 109.345 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.643 HG11 ' O ' ' A' ' 95' ' ' GLY . 0.7 OUTLIER -87.15 144.24 9.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 109.337 179.982 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.439 ' CD1' ' N ' ' A' ' 94' ' ' SER . 10.8 p90 -52.06 -38.65 57.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.439 ' N ' ' CD1' ' A' ' 93' ' ' TYR . 8.5 t -176.39 -66.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.008 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . 0.643 ' O ' HG11 ' A' ' 92' ' ' VAL . . . -39.93 156.58 0.03 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.531 1.145 . . . . 0.0 110.979 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . 0.419 ' O ' ' N ' ' A' ' 98' ' ' SER . 18.2 Cg_endo -74.98 72.76 4.53 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.501 1.79 . . . . 0.0 110.962 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 69.45 -61.91 0.43 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.029 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . 0.419 ' N ' ' O ' ' A' ' 96' ' ' PRO . 0.1 OUTLIER -41.32 152.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.995 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.477 1.11 . . . . 0.0 111.028 -179.977 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 38.4 m 65.88 161.7 0.14 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 0.745 . . . . 0.0 109.961 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -139.1 142.78 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 110.004 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 75.24 145.28 1.24 Allowed Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.488 1.118 . . . . 0.0 111.001 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.9 p -171.48 87.01 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 0.781 . . . . 0.0 109.989 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 95.7 p -139.59 87.89 2.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.002 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 68.09 76.55 0.41 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.116 . . . . 0.0 110.976 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.67 -63.45 1.12 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 0.767 . . . . 0.0 109.274 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.416 ' O ' ' N ' ' A' ' 13' ' ' LYS . 26.1 t0 -72.87 -52.13 15.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.777 HD11 ' HB2' ' A' ' 46' ' ' ALA . 4.3 mm? -41.63 -71.38 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -46.72 -34.12 6.78 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.522 1.139 . . . . 0.0 110.972 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.36 -32.01 66.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 0.786 . . . . 0.0 110.301 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 10' ' ' LEU . 10.2 mttt -69.59 -44.56 70.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.46 HG13 ' CB ' ' A' ' 42' ' ' ALA . 18.1 mt -75.4 -44.25 42.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.44 1.088 . . . . 0.0 109.279 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 1.8 m -42.03 -33.35 0.55 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.477 1.11 . . . . 0.0 110.363 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 27.2 t -73.35 -49.07 29.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 110.043 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -48.5 -70.56 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 72.0 mt -43.18 -39.93 3.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.293 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.74 -47.2 70.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.161 . . . . 0.0 110.325 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 15.6 t -46.88 -34.71 5.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 109.996 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.927 HD11 ' CE ' ' A' ' 35' ' ' MET . 9.0 mt -72.5 -55.58 6.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 5.7 t -49.53 -23.31 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.961 -179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 69.8 m-20 -118.34 43.77 2.4 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.237 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -116.86 151.96 35.48 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.318 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 3.1 m -101.52 -39.4 7.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 110.421 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.74 ' O ' HG21 ' A' ' 31' ' ' VAL . 15.0 mm -109.58 117.48 54.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.535 1.147 . . . . 0.0 109.307 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.3 mm -102.79 91.57 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.113 . . . . 0.0 109.298 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.4 ' C ' ' OD1' ' A' ' 28' ' ' ASN . 39.9 p30 -129.79 -175.48 3.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.549 1.156 . . . . 0.0 109.258 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.541 ' HA ' HD22 ' A' ' 66' ' ' LEU . 0.8 OUTLIER -59.2 -49.21 78.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.528 1.142 . . . . 0.0 110.331 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -42.69 -58.46 2.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.74 HG21 ' O ' ' A' ' 26' ' ' ILE . 89.1 t -46.68 -55.78 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.459 ' CD1' HD21 ' A' ' 66' ' ' LEU . 0.3 OUTLIER -54.76 -45.41 74.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 90.5 m-20 -60.11 -61.65 2.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.571 1.17 . . . . 0.0 109.293 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -51.26 -59.33 4.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 109.345 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.927 ' CE ' HD11 ' A' ' 21' ' ' LEU . 6.8 tmm? -50.98 -43.47 60.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.97 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.457 ' O ' ' N ' ' A' ' 39' ' ' VAL . 7.2 mt -50.15 -55.42 15.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.13 -61.67 0.96 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 78.6 mm-40 -48.26 -35.28 11.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.295 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.579 HG23 ' O ' ' A' ' 35' ' ' MET . 51.1 t -75.92 -64.16 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.41 ' HB3' HG11 ' A' ' 53' ' ' VAL . 97.5 m -41.58 -43.66 2.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 108.269 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.633 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.0 m -53.62 -51.6 62.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 0.0 110.381 -179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.46 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -45.95 -49.87 15.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.828 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -60.36 -53.0 62.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.271 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.54 HD21 ' HA ' ' A' ' 50' ' ' ILE . 7.4 mt -55.94 -32.32 63.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.563 1.164 . . . . 0.0 109.343 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.633 ' CD ' HG22 ' A' ' 41' ' ' THR . 58.6 mt-10 -82.18 4.05 24.89 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.267 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.777 ' HB2' HD11 ' A' ' 10' ' ' LEU . . . -104.08 -80.67 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 7.8 t70 179.7 68.87 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.776 HG11 ' HB3' ' A' ' 43' ' ' LEU . 1.4 p -144.76 163.72 13.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.467 ' N ' ' CG2' ' A' ' 48' ' ' VAL . 2.3 t-20 -95.24 139.92 30.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.29 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.54 ' HA ' HD21 ' A' ' 44' ' ' LEU . 1.4 tp -54.66 -41.35 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.15 . . . . 0.0 109.339 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.418 ' HD2' ' N ' ' A' ' 51' ' ' LYS . 3.9 mptt -58.01 -35.37 71.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.4 HD12 ' CB ' ' A' ' 49' ' ' ASN . 12.0 mt -76.35 -50.44 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.679 HG23 ' CG2' ' A' ' 48' ' ' VAL . 6.4 t -58.45 -17.31 9.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.569 1.168 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.04 -33.28 59.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 7.0 mm100 -84.97 -17.86 36.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.561 1.163 . . . . 0.0 110.329 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.648 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.6 OUTLIER -74.28 -66.34 0.74 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.131 . . . . 0.0 109.308 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.648 ' N ' HD23 ' A' ' 56' ' ' LEU . 1.1 ptt85 -38.58 -57.05 1.22 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.543 1.152 . . . . 0.0 110.322 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.436 ' OE1' ' N ' ' A' ' 59' ' ' ASN . 0.8 OUTLIER -53.65 -56.2 19.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.436 ' N ' ' OE1' ' A' ' 58' ' ' GLU . 0.8 OUTLIER -45.18 -46.37 12.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.456 1.098 . . . . 0.0 109.309 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.895 HG11 HG22 ' A' ' 83' ' ' VAL . 77.8 t -68.2 -47.9 76.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.306 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.88 -23.19 6.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 12.9 t -78.42 -30.61 47.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.024 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -67.0 -18.58 65.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.517 HG22 ' H ' ' A' ' 65' ' ' ASP . 2.2 mm -96.27 -143.38 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 109.258 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.517 ' H ' HG22 ' A' ' 64' ' ' ILE . 41.9 t0 178.25 68.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.271 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.541 HD22 ' HA ' ' A' ' 29' ' ' GLU . 28.9 mt -49.57 -62.08 1.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -38.53 -45.22 1.04 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 0.0 110.317 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.402 ' C ' ' O ' ' A' ' 65' ' ' ASP . 2.5 mt-10 -130.85 95.02 3.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.724 ' HE3' ' HD2' ' A' ' 75' ' ' LYS . 23.8 mtp -107.02 -12.79 15.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 111.003 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 64.5 -77.93 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.542 ' HB3' HD12 ' A' ' 73' ' ' LEU . 0.4 OUTLIER -137.34 168.47 19.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.462 1.101 . . . . 0.0 109.972 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . -112.22 53.67 0.58 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.51 1.131 . . . . 0.0 111.003 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.542 HD12 ' HB3' ' A' ' 71' ' ' SER . 3.9 mp -102.85 -61.06 1.45 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 0.772 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.459 ' H ' ' ND2' ' A' ' 74' ' ' ASN . 2.9 p30 -90.59 -28.11 18.66 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 109.347 179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.724 ' HD2' ' HE3' ' A' ' 69' ' ' MET . 37.1 mmtm -39.76 -70.0 0.11 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.463 1.102 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.3 mtp180 -46.18 -31.71 2.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.515 1.135 . . . . 0.0 110.332 179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 74' ' ' ASN . 4.6 mtpp -74.31 -71.05 0.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.465 ' O ' ' HB2' ' A' ' 82' ' ' ALA . 10.3 ptm -51.7 -24.35 5.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.664 HD12 ' C ' ' A' ' 75' ' ' LYS . 20.3 mt -79.06 -25.15 12.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.483 1.114 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 77' ' ' LYS . 0.3 OUTLIER -79.27 -29.38 42.53 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -92.87 -26.74 17.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 1.142 . . . . 0.0 109.575 179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . 0.465 ' HB2' ' O ' ' A' ' 78' ' ' MET . . . -59.14 -61.13 2.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.895 HG22 HG11 ' A' ' 60' ' ' VAL . 98.1 t -51.29 -57.2 3.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.453 1.095 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.43 ' HA ' HD12 ' A' ' 87' ' ' LEU . 1.4 m-85 -54.23 -49.94 68.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.537 ' O ' HG22 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -45.77 -38.64 7.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.601 ' HG3' HG22 ' A' ' 60' ' ' VAL . 14.2 mm-40 -72.33 -51.03 22.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.328 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.828 HD22 HD11 ' A' ' 43' ' ' LEU . 74.4 mt -45.31 -51.2 11.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.537 HG22 ' O ' ' A' ' 85' ' ' LYS . 34.2 m -62.91 -36.7 76.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt -62.49 -68.71 0.31 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.274 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.542 HG22 ' O ' ' A' ' 86' ' ' GLU . 16.2 m -50.31 101.57 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.125 . . . . 0.0 109.319 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 5.4 tttt 61.44 107.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.456 1.097 . . . . 0.0 109.297 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.681 ' O ' HG13 ' A' ' 92' ' ' VAL . 1.5 p -94.41 37.92 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -169.04 162.75 11.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 23.2 p -168.91 30.83 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.514 1.134 . . . . 0.0 110.015 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 103.5 161.7 25.16 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 126.68 10.14 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.553 1.817 . . . . 0.0 111.057 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 1.9 t -86.3 168.29 14.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.046 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 60.3 m -147.59 -57.26 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 109.997 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.998 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 37.6 m 57.99 173.36 0.05 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 0.775 . . . . 0.0 110.038 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -104.27 155.32 18.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 109.965 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -86.77 139.69 16.58 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.456 1.098 . . . . 0.0 110.964 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -118.01 -62.3 1.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 0.775 . . . . 0.0 110.021 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 78.05 93.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 0.0 109.998 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.617 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 126.87 -94.75 0.42 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.493 1.12 . . . . 0.0 110.987 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.617 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 77.91 -72.99 0.08 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.501 0.765 . . . . 0.0 109.336 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . 0.455 ' C ' ' HZ3' ' A' ' 13' ' ' LYS . 4.0 m-20 -44.67 -31.65 1.24 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.532 ' HA ' HD23 ' A' ' 10' ' ' LEU . 7.1 mt -60.62 -75.73 0.06 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.446 1.091 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.504 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.12 -26.6 0.35 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.482 1.114 . . . . 0.0 110.99 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.419 ' N ' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -62.42 -62.53 1.69 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 0.0 110.282 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.455 ' HZ3' ' C ' ' A' ' 9' ' ' ASP . 25.2 mtmm -46.36 -56.16 6.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' CD2' ' A' ' 43' ' ' LEU . 12.3 mt -59.29 -52.26 62.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.504 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.2 m -40.22 -45.69 2.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.41 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 3.6 m -57.69 -44.7 86.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 110.068 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.572 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -57.92 -62.57 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.488 1.117 . . . . 0.0 109.275 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 89.1 mt -52.75 -24.64 9.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -66.77 -51.61 53.79 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 6.5 t -44.96 -38.06 4.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.006 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.847 HD11 ' CE ' ' A' ' 35' ' ' MET . 1.4 mt -65.29 -62.36 1.58 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.259 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 4.6 t -48.51 -23.7 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.121 . . . . 0.0 110.024 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 27.9 m-20 -118.25 37.1 4.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 109.306 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -101.36 170.08 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 18.9 m -129.45 -43.21 1.29 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.502 1.126 . . . . 0.0 110.414 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.3 mp -76.59 -58.33 4.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.145 . . . . 0.0 109.321 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.452 ' HA ' HG21 ' A' ' 31' ' ' VAL . 7.5 mm 52.79 99.65 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 109.336 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.474 ' ND2' HG23 ' A' ' 31' ' ' VAL . 0.7 OUTLIER -156.69 -166.72 2.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 109.295 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -58.1 -38.75 77.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.402 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.8 tp10 -58.8 -58.18 9.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.308 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.516 ' CG1' HD22 ' A' ' 21' ' ' LEU . 41.7 t -39.66 -66.43 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.3 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.716 ' CD1' HG21 ' A' ' 64' ' ' ILE . 1.1 tt -48.51 -57.88 5.5 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.473 1.108 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -46.65 -49.62 18.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 0.0 109.298 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.77 -60.45 3.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.282 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.847 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -41.67 -45.94 3.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 110.989 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.423 ' O ' ' N ' ' A' ' 40' ' ' CYS . 29.8 mt -51.05 -55.71 16.17 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.53 -24.9 2.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 64.6 mm-40 -89.35 -36.22 15.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.311 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.522 HG23 ' O ' ' A' ' 35' ' ' MET . 56.7 t -76.64 -61.06 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.427 ' SG ' ' N ' ' A' ' 41' ' ' THR . 12.8 p -41.81 -40.02 1.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.112 . . . . 0.0 108.315 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.427 ' N ' ' SG ' ' A' ' 40' ' ' CYS . 2.1 m -53.33 -56.82 13.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 110.37 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.466 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -43.59 -51.46 6.88 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 0.0 109.27 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.676 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.6 mm? -58.66 -50.6 73.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.415 1.072 . . . . 0.0 109.308 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 5.4 mt -57.42 -29.4 64.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.123 . . . . 0.0 109.313 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.401 ' OE1' HG22 ' A' ' 41' ' ' THR . 52.4 mt-10 -82.74 4.29 25.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 110.284 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -100.98 -81.02 0.48 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 13.5 t0 177.31 70.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.738 HG22 HG23 ' A' ' 53' ' ' VAL . 1.8 p -140.1 159.9 26.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.095 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.717 ' HB2' HD12 ' A' ' 52' ' ' LEU . 23.7 t30 -83.78 146.37 28.19 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.554 HG23 ' CD ' ' A' ' 51' ' ' LYS . 1.8 tp -61.15 -40.03 84.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 109.272 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.554 ' CD ' HG23 ' A' ' 50' ' ' ILE . 0.0 OUTLIER -63.48 -39.5 94.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.108 . . . . 0.0 109.267 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.717 HD12 ' HB2' ' A' ' 49' ' ' ASN . 15.8 mt -69.7 -46.5 65.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.325 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG22 ' A' ' 48' ' ' VAL . 7.9 t -62.47 -18.02 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.67 -23.4 39.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.318 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 17.4 mm-40 -91.65 -15.37 28.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.43 -49.89 12.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.328 -180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.445 ' N ' HD23 ' A' ' 56' ' ' LEU . 10.1 ptp180 -46.34 -54.21 9.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 110.33 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 62' ' ' SER . 6.8 pt-20 -59.8 -57.0 14.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 110.272 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.409 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.6 OUTLIER -44.68 -26.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.504 1.127 . . . . 0.0 109.329 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 24.7 t -87.11 -50.42 13.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.276 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.33 -21.08 61.62 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -77.11 -0.08 23.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 110.007 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.685 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -119.59 22.58 11.59 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.716 HG21 ' CD1' ' A' ' 32' ' ' LEU . 1.1 mm -127.02 -165.04 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.291 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.691 ' H ' HG22 ' A' ' 64' ' ' ILE . 26.6 t0 -163.78 -69.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.26 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.468 HD21 HD12 ' A' ' 32' ' ' LEU . 0.6 OUTLIER 71.1 -59.86 0.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 0.0 109.311 -179.973 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -42.14 -70.78 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 110.294 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -90.39 81.63 6.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.122 . . . . 0.0 110.315 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . . . . . . . . . 2.7 mmt -142.61 99.0 3.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.988 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.442 ' O ' ' CB ' ' A' ' 71' ' ' SER . . . -47.75 -73.41 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.325 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.442 ' CB ' ' O ' ' A' ' 70' ' ' ALA . 0.4 OUTLIER 163.55 176.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 0.0 109.993 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.472 ' O ' ' C ' ' A' ' 73' ' ' LEU . . . 119.51 39.29 0.68 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.476 1.11 . . . . 0.0 110.998 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.56 HD12 ' N ' ' A' ' 73' ' ' LEU . 2.0 mp 35.32 54.07 0.78 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 0.784 . . . . 0.0 109.311 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.414 ' O ' ' N ' ' A' ' 78' ' ' MET . 1.5 m120 -97.19 -51.28 4.26 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.294 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.509 ' C ' HD12 ' A' ' 79' ' ' ILE . 11.9 mtpt -39.7 -67.84 0.2 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 109.261 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.68 -38.83 15.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.128 . . . . 0.0 110.309 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 5.8 mmpt? -67.15 -71.86 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.414 ' N ' ' O ' ' A' ' 74' ' ' ASN . 12.3 ptm -51.07 -24.43 3.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.509 HD12 ' C ' ' A' ' 75' ' ' LYS . 50.0 mt -73.87 -56.81 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -46.73 -24.78 0.61 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.316 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -92.31 -48.59 6.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 109.598 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -46.12 -64.22 0.8 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 74.0 t -50.75 -59.14 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 109.282 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.871 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.6 OUTLIER -45.07 -49.44 11.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 111.01 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -43.75 -64.26 0.69 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.657 ' O ' HG22 ' A' ' 90' ' ' VAL . 0.0 OUTLIER -49.16 -47.62 45.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 110.291 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.609 HD21 HD21 ' A' ' 43' ' ' LEU . 23.9 mt -56.65 -46.06 81.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.871 HG23 ' O ' ' A' ' 84' ' ' PHE . 43.7 t -50.69 -62.13 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.358 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.441 ' O ' HG12 ' A' ' 92' ' ' VAL . 2.9 ttmt -45.33 -60.37 2.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.657 HG22 ' O ' ' A' ' 86' ' ' GLU . 33.2 m -74.39 -169.4 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 0.0 109.323 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.17 -63.83 0.41 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.548 1.155 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 89' ' ' LYS . 4.2 p -51.97 161.93 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD1' ' C ' ' A' ' 93' ' ' TYR . 0.1 OUTLIER -47.72 172.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.42 -75.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.464 1.103 . . . . 0.0 109.957 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 77.7 -140.55 24.37 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.489 1.118 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 86.45 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.462 1.77 . . . . 0.0 110.986 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 66.48 164.57 0.19 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.503 1.127 . . . . 0.0 109.991 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -126.85 127.27 44.7 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.583 1.177 . . . . 0.0 110.003 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 0.0 110.979 -179.976 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 111.018 -0.833 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -153.4 172.37 17.2 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 109.998 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -127.37 170.17 12.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 109.974 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 101.49 120.42 4.66 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.494 1.121 . . . . 0.0 111.047 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.3 t -159.65 125.2 4.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 0.76 . . . . 0.0 110.001 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 44.4 t 179.18 -51.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.001 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.652 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 160.91 -99.64 0.18 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.481 1.113 . . . . 0.0 111.025 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.652 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 80.94 -66.33 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.517 0.775 . . . . 0.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -44.37 -33.74 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.522 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.2 mt -52.16 -78.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -45.58 -33.05 4.39 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.474 1.108 . . . . 0.0 111.024 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.92 -35.52 80.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 0.745 . . . . 0.0 110.314 179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.441 ' N ' ' O ' ' A' ' 10' ' ' LEU . 3.0 mttp -63.08 -58.59 6.75 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.657 HD11 ' CD2' ' A' ' 43' ' ' LEU . 51.0 mt -62.13 -38.44 80.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.7 m -45.0 -55.42 5.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 110.431 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.2 -29.5 65.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 109.995 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.719 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -69.8 -62.81 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.097 . . . . 0.0 109.339 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.453 HD21 HG11 ' A' ' 83' ' ' VAL . 93.4 mt -59.27 -37.35 77.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.35 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 8.9 mmt180 -67.09 -34.25 77.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.279 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -52.36 -36.98 54.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.981 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.773 HD11 ' CE ' ' A' ' 35' ' ' MET . 2.8 mt -64.8 -66.65 0.52 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.519 1.137 . . . . 0.0 109.272 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.92 -28.2 1.52 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.983 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 60.7 m-80 -106.91 40.77 1.58 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -116.09 -169.7 1.66 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.286 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.4 m -147.54 -45.93 0.17 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.115 . . . . 0.0 110.429 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . . . . . . . . . 3.0 mp -69.6 -62.44 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.332 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.437 ' HA ' HG21 ' A' ' 31' ' ' VAL . 3.1 mm 57.66 102.55 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.445 1.091 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -163.53 -167.0 1.31 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -54.89 -45.11 74.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.39 -60.25 3.34 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.486 1.116 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.618 ' CG1' HD22 ' A' ' 21' ' ' LEU . 53.7 t -39.98 -69.61 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.346 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.767 HD13 HD11 ' A' ' 66' ' ' LEU . 0.4 OUTLIER -44.22 -55.95 4.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 4.7 t30 -49.83 -56.39 10.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.571 1.169 . . . . 0.0 109.336 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -57.06 -65.66 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.773 ' CE ' HD11 ' A' ' 21' ' ' LEU . 4.3 tmm? -44.02 -47.1 8.65 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 111.008 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.587 ' HG ' HD23 ' A' ' 32' ' ' LEU . 6.5 mt -44.72 -54.36 6.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -50.32 -61.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.142 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 9.6 mm-40 -45.22 -30.08 1.12 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.627 HG23 ' O ' ' A' ' 35' ' ' MET . 61.2 t -82.85 -61.19 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.293 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.467 ' HB3' HG13 ' A' ' 53' ' ' VAL . 73.1 m -42.14 -39.0 1.86 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 108.338 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 1.9 m -59.2 -53.29 59.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.085 . . . . 0.0 110.415 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.468 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -47.6 -50.56 23.92 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.657 ' CD2' HD11 ' A' ' 14' ' ' ILE . 1.4 mm? -58.28 -41.39 84.23 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 0.0 109.284 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.56 HD11 HG11 ' A' ' 53' ' ' VAL . 12.4 mt -66.99 -33.58 75.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 58.1 mt-10 -79.84 4.26 17.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 0.0 110.287 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 47' ' ' ASP . . . -98.57 -81.78 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.293 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.42 ' CG ' ' O ' ' A' ' 46' ' ' ALA . 13.4 m-20 169.75 41.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.721 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.8 m -95.09 -172.27 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.542 1.151 . . . . 0.0 109.309 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.798 ' CB ' HD12 ' A' ' 52' ' ' LEU . 40.7 t30 -100.77 130.47 46.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.9 tp -46.93 -52.45 4.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.27 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.438 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 15.4 mmtt -55.75 -46.17 77.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 109.296 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.798 HD12 ' CB ' ' A' ' 49' ' ' ASN . 49.4 mt -54.59 -52.95 60.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.721 HG23 ' CG2' ' A' ' 48' ' ' VAL . 13.8 t -56.36 -24.01 17.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 109.311 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.63 -22.81 25.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.32 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.41 ' CD ' HD23 ' A' ' 52' ' ' LEU . 2.0 pt20 -96.12 -13.56 23.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 110.346 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.775 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.3 OUTLIER -78.64 -53.05 7.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.775 ' N ' HD23 ' A' ' 56' ' ' LEU . 18.4 ptt180 -43.75 -52.26 6.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 110.291 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.407 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -62.17 -56.63 16.82 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 110.309 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.407 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -51.29 -27.27 9.0 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.496 1.123 . . . . 0.0 109.332 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 5.6 t -81.86 -50.98 15.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.547 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.3 OUTLIER -59.96 -30.28 68.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -67.97 -27.79 66.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.011 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.627 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -73.46 -9.73 58.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.45 1.094 . . . . 0.0 109.274 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.629 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.2 mm -109.86 -157.42 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.629 ' H ' HG22 ' A' ' 64' ' ' ILE . 4.6 t70 178.84 49.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.767 HD11 HD13 ' A' ' 32' ' ' LEU . 2.5 mt -44.05 -43.96 7.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.536 1.148 . . . . 0.0 109.302 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.59 -39.26 0.46 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.167 . . . . 0.0 110.297 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -145.29 96.22 2.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.464 1.102 . . . . 0.0 110.334 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.459 ' HE2' ' CG2' ' A' ' 64' ' ' ILE . 4.6 mmm -118.17 -95.71 0.48 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.117 . . . . 0.0 111.019 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -176.65 -89.69 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -134.64 -76.77 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.524 1.14 . . . . 0.0 110.02 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . 0.51 ' O ' ' N ' ' A' ' 74' ' ' ASN . . . -177.6 -138.86 3.15 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.467 1.104 . . . . 0.0 111.016 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 60.12 -79.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.545 0.791 . . . . 0.0 109.312 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.51 ' N ' ' O ' ' A' ' 72' ' ' GLY . 0.6 OUTLIER -60.08 -45.99 91.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.271 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.428 ' HG3' ' CE ' ' A' ' 69' ' ' MET . 0.0 OUTLIER -39.78 -65.2 0.41 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 5.3 mtt180 -47.49 -36.82 10.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.439 ' N ' ' O ' ' A' ' 74' ' ' ASN . 1.8 mtpt -69.82 -70.99 0.25 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 14.3 ptm -50.78 -23.62 2.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 111.01 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.425 ' N ' ' O ' ' A' ' 75' ' ' LYS . 54.6 mt -76.03 -48.01 30.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.436 ' CG ' ' HB3' ' A' ' 18' ' ' LEU . 1.2 tt0 -61.61 -18.13 58.13 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.6 t-160 -91.11 -57.04 2.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.598 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.84 -52.58 5.01 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.105 . . . . 0.0 109.298 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.453 HG11 HD21 ' A' ' 18' ' ' LEU . 97.9 t -56.65 -71.36 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.795 ' O ' HG23 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -38.31 -45.65 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 110.987 -179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.76 -63.73 0.68 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.865 ' O ' HG23 ' A' ' 90' ' ' VAL . 78.1 mm-40 -49.89 -52.43 33.04 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . . . . . . . . . 91.7 mt -45.01 -27.64 0.58 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 109.322 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.795 HG23 ' O ' ' A' ' 84' ' ' PHE . 3.0 t -79.31 -50.69 17.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.314 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -62.14 -35.14 77.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.344 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.865 HG23 ' O ' ' A' ' 86' ' ' GLU . 38.8 t -60.3 -67.07 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.485 1.116 . . . . 0.0 109.316 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -136.27 151.4 49.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.294 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.445 ' O ' HG13 ' A' ' 92' ' ' VAL . 9.0 p -79.6 117.05 24.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 0.0 109.318 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.564 ' CE2' ' HA3' ' A' ' 95' ' ' GLY . 0.3 OUTLIER -40.75 158.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 110.994 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 5.1 m -92.7 72.95 4.99 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 0.0 110.001 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . 0.564 ' HA3' ' CE2' ' A' ' 93' ' ' TYR . . . -126.72 100.16 0.56 Allowed Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.493 1.12 . . . . 0.0 110.986 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 76.97 3.24 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.535 1.808 . . . . 0.0 111.004 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.35 158.69 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.026 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -102.32 100.94 11.15 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 110.003 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.435 1.084 . . . . 0.0 110.975 -179.964 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 7.8 t 62.52 109.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 0.762 . . . . 0.0 110.019 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 61.5 p -162.28 128.41 3.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 110.018 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 79.1 -148.18 31.17 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.543 1.152 . . . . 0.0 111.016 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 88.6 p -153.17 127.18 9.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 0.803 . . . . 0.0 109.983 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.08 -169.57 1.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 0.0 109.933 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -119.97 84.98 0.38 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.33 -75.39 0.06 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 0.771 . . . . 0.0 109.271 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -88.3 -37.39 16.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.832 ' O ' HD12 ' A' ' 10' ' ' LEU . 0.2 OUTLIER -65.7 -55.16 18.89 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.103 . . . . 0.0 109.307 -179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -59.29 -31.25 69.23 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.464 1.103 . . . . 0.0 110.976 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.37 -34.53 72.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 0.788 . . . . 0.0 110.343 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.3 mtpp -58.87 -39.0 80.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 109.282 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.467 HG13 ' CB ' ' A' ' 42' ' ' ALA . 40.6 mt -85.84 -34.52 8.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.287 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 93.6 m -44.96 -39.54 5.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 110.417 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.82 -36.85 70.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.16 . . . . 0.0 109.958 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -59.28 -65.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.536 1.147 . . . . 0.0 109.308 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.539 HD13 ' HB2' ' A' ' 80' ' ' GLN . 42.7 mt -49.01 -28.96 4.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.58 -49.31 75.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -33.01 0.54 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.021 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.88 HD11 ' CE ' ' A' ' 35' ' ' MET . 4.4 mt -73.46 -54.66 7.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.444 1.09 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 3.4 t -49.55 -24.32 2.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.011 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 43.3 m-80 -115.15 36.91 3.69 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.414 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -112.89 148.9 33.98 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.532 1.145 . . . . 0.0 109.249 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 6.5 m -99.53 -39.17 8.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.875 ' O ' HG21 ' A' ' 31' ' ' VAL . 12.2 mm -111.67 120.65 62.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . . . . . . . . . 3.2 mm -103.89 91.93 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.375 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 43.5 p30 -131.28 -172.28 2.8 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.559 1.162 . . . . 0.0 109.327 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.85 ' HG3' HD13 ' A' ' 66' ' ' LEU . 5.9 tt0 -58.01 -47.71 82.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.414 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.7 tp10 -44.88 -64.21 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.875 HG21 ' O ' ' A' ' 26' ' ' ILE . 88.3 t -39.37 -70.87 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -44.74 -61.8 1.45 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 5.5 t30 -43.38 -55.04 4.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.58 -47.74 78.89 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.348 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.88 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -57.19 -41.9 80.22 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.531 1.144 . . . . 0.0 111.046 179.944 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.428 HD11 ' HG3' ' A' ' 61' ' ' LYS . 22.4 mt -59.96 -20.6 58.44 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 109.28 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.46 -39.39 77.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.297 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 25.2 mm-40 -84.25 -22.99 30.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.655 HG23 ' O ' ' A' ' 35' ' ' MET . 61.6 t -82.19 -57.89 4.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 17.2 p -42.39 -40.14 2.43 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 108.304 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.437 HG22 ' CD ' ' A' ' 45' ' ' GLU . 1.5 m -55.82 -53.88 51.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.427 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.467 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -42.91 -50.85 5.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.267 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.63 HD11 HD22 ' A' ' 87' ' ' LEU . 1.6 mm? -58.6 -47.73 83.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.318 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.407 ' HG ' HG21 ' A' ' 53' ' ' VAL . 8.0 mt -61.62 -31.88 71.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 109.348 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.437 ' CD ' HG22 ' A' ' 41' ' ' THR . 80.2 mt-10 -85.49 4.13 37.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.28 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -104.79 -87.47 0.45 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 31.8 t0 -178.99 60.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.564 1.165 . . . . 0.0 109.278 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.738 HG12 HG23 ' A' ' 53' ' ' VAL . 54.3 t -125.23 159.74 31.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.546 1.154 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.415 ' HB3' HD23 ' A' ' 52' ' ' LEU . 14.3 t30 -85.86 154.32 21.62 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.277 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 1.6 tp -58.34 -41.46 81.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 2.0 mmmt -64.54 -43.53 93.69 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.714 HD13 ' CD ' ' A' ' 55' ' ' GLN . 1.4 mm? -63.91 -52.43 59.9 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.48 1.112 . . . . 0.0 109.289 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.738 HG23 HG12 ' A' ' 48' ' ' VAL . 16.8 t -54.5 -21.69 7.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -90.06 -24.13 21.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.714 ' CD ' HD13 ' A' ' 52' ' ' LEU . 1.9 pt20 -85.74 -15.04 43.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 110.261 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.496 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.8 OUTLIER -83.6 -58.5 2.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.306 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.496 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.0 ptp180 -38.28 -49.84 1.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.311 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.42 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.8 pt-20 -64.26 -56.59 13.52 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.541 1.151 . . . . 0.0 110.313 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.42 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.4 OUTLIER -47.41 -26.51 1.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 109.264 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.591 HG13 HG22 ' A' ' 83' ' ' VAL . 9.2 t -79.97 -54.72 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.308 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.428 ' HG3' HD11 ' A' ' 36' ' ' LEU . 1.6 mtmt -61.33 -26.46 67.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.4 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.3 OUTLIER -73.73 -21.45 60.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.013 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.473 ' C ' HD13 ' A' ' 64' ' ' ILE . . . -76.27 -24.43 54.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.676 HD12 HG12 ' A' ' 79' ' ' ILE . 1.3 mm -98.03 -142.25 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 0.0 109.303 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.414 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.2 OUTLIER -164.36 -58.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.56 1.162 . . . . 0.0 109.264 180.0 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.85 HD13 ' HG3' ' A' ' 29' ' ' GLU . 0.5 OUTLIER 78.76 -55.54 0.46 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 0.0 109.313 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 68' ' ' GLU . 14.5 pt-20 -48.89 -41.16 32.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 110.297 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.428 ' CG ' ' O ' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -126.27 89.86 3.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.294 -179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.606 ' HE3' ' HD2' ' A' ' 75' ' ' LYS . 12.5 mtp -116.59 -13.72 10.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.525 1.14 . . . . 0.0 110.968 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . 66.55 -76.8 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.417 ' N ' ' O ' ' A' ' 69' ' ' MET . 30.4 t -125.86 -80.82 0.62 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.027 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 143.4 69.39 0.02 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.47 1.106 . . . . 0.0 110.983 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 5.0 mp -103.88 -95.81 0.32 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.488 0.758 . . . . 0.0 109.307 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.422 ' O ' ' N ' ' A' ' 78' ' ' MET . 1.1 m120 -60.27 -22.78 63.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.332 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.699 ' C ' HD12 ' A' ' 79' ' ' ILE . 15.0 mmtt -39.17 -69.66 0.12 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.346 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 -45.41 -41.08 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.442 1.089 . . . . 0.0 110.282 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 80' ' ' GLN . 0.3 OUTLIER -64.7 -71.77 0.17 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.422 ' N ' ' O ' ' A' ' 74' ' ' ASN . 11.0 ptm -50.99 -23.3 2.81 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.699 HD12 ' C ' ' A' ' 75' ' ' LYS . 23.7 mt -81.22 -28.37 10.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.539 ' HB2' HD13 ' A' ' 18' ' ' LEU . 1.1 pp0? -78.79 -24.29 44.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 110.255 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . 0.402 ' N ' ' HG3' ' A' ' 80' ' ' GLN . 2.1 t-80 -93.06 -35.25 13.33 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.609 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -52.16 -49.45 63.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 0.0 109.331 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.591 HG22 HG13 ' A' ' 60' ' ' VAL . 43.7 t -64.24 -52.37 56.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -51.64 -33.52 33.81 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.447 1.092 . . . . 0.0 110.97 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.499 ' O ' HG12 ' A' ' 88' ' ' VAL . 0.1 OUTLIER -77.65 -25.65 49.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 109.255 -179.932 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.417 ' O ' HG23 ' A' ' 90' ' ' VAL . 18.0 mm-40 -74.89 -10.29 59.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.356 179.939 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.63 HD22 HD11 ' A' ' 43' ' ' LEU . 39.2 mt -94.87 19.22 10.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.499 HG12 ' O ' ' A' ' 85' ' ' LYS . 0.4 OUTLIER -114.12 -41.18 3.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 90' ' ' VAL . 0.0 OUTLIER -65.23 -46.43 80.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 109.274 -179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.417 HG23 ' O ' ' A' ' 86' ' ' GLU . 86.8 t -40.41 -69.9 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -47.17 110.78 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.162 . . . . 0.0 109.271 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.402 HG13 ' CD2' ' A' ' 93' ' ' TYR . 1.9 p -42.63 -35.91 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.579 ' O ' ' CD1' ' A' ' 93' ' ' TYR . 5.3 p90 -161.12 139.52 9.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.144 . . . . 0.0 110.992 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 89.2 p -111.13 103.82 12.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.461 1.1 . . . . 0.0 110.008 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . -127.89 -83.33 0.4 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.505 1.128 . . . . 0.0 111.003 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 107.69 2.54 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.529 1.805 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 3.0 t -96.66 176.71 5.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 110.0 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 43.5 t 179.64 84.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.96 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.536 1.147 . . . . 0.0 111.002 179.991 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 43.4 p -121.86 -57.41 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.528 0.781 . . . . 0.0 109.979 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -151.55 -56.91 0.15 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 0.0 109.971 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.24 118.89 0.53 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.511 1.132 . . . . 0.0 111.013 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 55.4 m -111.64 97.43 6.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 0.747 . . . . 0.0 109.973 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -155.4 -45.88 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.035 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.649 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 138.28 -99.36 0.28 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.493 1.12 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.649 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 81.01 -72.46 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.5 0.765 . . . . 0.0 109.316 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.87 -33.71 3.36 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.296 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.494 HD23 ' HA ' ' A' ' 10' ' ' LEU . 7.1 mt -50.95 -79.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 15' ' ' THR . . . -42.6 -28.23 0.6 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.545 1.153 . . . . 0.0 110.984 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.82 -53.25 57.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 0.754 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -49.65 -63.25 1.16 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 109.252 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.68 ' CD1' HD11 ' A' ' 87' ' ' LEU . 18.0 mt -56.18 -47.91 80.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.502 ' CB ' ' O ' ' A' ' 11' ' ' GLY . 1.3 m -43.04 -50.95 5.92 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.354 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 44.2 t -63.67 -32.7 74.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.528 ' HB1' ' HG2' ' A' ' 35' ' ' MET . . . -64.47 -41.99 96.17 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.451 1.094 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.679 HD21 HG11 ' A' ' 83' ' ' VAL . 14.5 mt -72.0 -37.94 69.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 14.6 mmm180 -70.11 -24.38 63.19 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.15 . . . . 0.0 110.293 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 1.4 t -59.64 -40.91 89.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 109.985 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.966 HD22 ' CG1' ' A' ' 31' ' ' VAL . 5.7 mt -62.71 -54.56 37.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -44.77 -29.47 0.78 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.993 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 t30 -82.28 -40.9 20.88 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -61.22 137.1 58.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 19.9 m -85.25 -34.78 21.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 110.389 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.456 ' O ' HG21 ' A' ' 31' ' ' VAL . 28.4 mm -100.57 125.74 54.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.54 1.15 . . . . 0.0 109.331 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.502 HG22 ' SD ' ' A' ' 69' ' ' MET . 2.8 mm -110.32 96.75 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -133.97 -158.26 0.87 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 1.134 . . . . 0.0 109.315 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.671 ' HA ' HD22 ' A' ' 66' ' ' LEU . 0.7 OUTLIER -67.85 -55.42 12.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.333 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.424 ' C ' ' O ' ' A' ' 29' ' ' GLU . 1.1 tt0 -37.02 -51.23 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.966 ' CG1' HD22 ' A' ' 21' ' ' LEU . 77.2 t -48.32 -57.8 1.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.877 HD12 HD21 ' A' ' 66' ' ' LEU . 0.5 OUTLIER -52.9 -51.39 61.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 109.301 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -49.97 -57.36 7.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.3 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.48 -61.37 2.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.123 . . . . 0.0 109.288 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.775 ' HE2' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -46.55 -52.32 13.67 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 111.023 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.624 HD13 ' HB2' ' A' ' 57' ' ' ARG . 10.6 mt -44.16 -57.51 3.38 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.128 . . . . 0.0 109.292 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -33.78 15.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.113 . . . . 0.0 109.258 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.453 ' N ' ' O ' ' A' ' 35' ' ' MET . 31.6 mm-40 -78.79 -26.02 44.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.441 1.088 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.536 HG23 ' O ' ' A' ' 35' ' ' MET . 54.9 t -83.5 -64.87 0.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.12 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 13.8 p -42.69 -35.26 1.08 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 108.316 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.748 HG22 ' OE1' ' A' ' 45' ' ' GLU . 1.6 m -49.87 -54.74 17.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.462 1.101 . . . . 0.0 110.394 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -45.35 -56.18 5.21 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.308 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.597 ' H ' HD22 ' A' ' 43' ' ' LEU . 3.0 mm? -52.95 -51.54 61.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 13.9 mt -57.63 -38.11 74.45 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.748 ' OE1' HG22 ' A' ' 41' ' ' THR . 56.7 mt-10 -80.96 4.41 19.61 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.324 179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . 0.456 ' HB3' ' O ' ' A' ' 43' ' ' LEU . . . -101.27 -86.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.256 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 1.8 t0 172.61 41.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.92 HG12 HG23 ' A' ' 53' ' ' VAL . 2.9 t -106.75 154.88 7.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 0.427 ' ND2' ' HB2' ' A' ' 51' ' ' LYS . 37.7 t30 -69.78 126.79 30.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.53 HG23 ' N ' ' A' ' 51' ' ' LYS . 0.0 OUTLIER -52.39 -55.56 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.111 . . . . 0.0 109.291 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.53 ' N ' HG23 ' A' ' 50' ' ' ILE . 19.0 mmtm -42.36 -53.61 4.13 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.863 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -62.28 -45.63 92.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 0.0 109.326 179.945 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.92 HG23 HG12 ' A' ' 48' ' ' VAL . 2.3 t -50.28 -38.61 15.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.425 ' HA ' ' NE ' ' A' ' 57' ' ' ARG . 10.1 ttpt -70.28 -25.13 63.2 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . 0.458 ' N ' ' O ' ' A' ' 52' ' ' LEU . 0.5 OUTLIER -85.85 -13.86 46.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.118 . . . . 0.0 110.264 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.798 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.0 OUTLIER -83.36 -57.82 3.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.14 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.798 ' N ' HD23 ' A' ' 56' ' ' LEU . 16.3 ptp180 -38.27 -48.98 1.36 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 110.291 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.446 ' O ' ' N ' ' A' ' 61' ' ' LYS . 7.8 pt-20 -63.5 -56.45 15.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 0.0 110.296 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.417 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -46.34 -33.55 3.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.715 HG22 ' HG3' ' A' ' 86' ' ' GLU . 54.3 t -74.02 -39.71 51.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.307 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.561 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.1 OUTLIER -70.32 -19.57 63.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -79.26 1.57 24.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 110.021 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.625 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -120.96 22.11 11.16 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.117 . . . . 0.0 109.284 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.707 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.1 mm -126.0 -166.61 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.707 ' H ' HG22 ' A' ' 64' ' ' ILE . 0.8 OUTLIER -160.81 87.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.531 1.144 . . . . 0.0 109.296 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.877 HD21 HD12 ' A' ' 32' ' ' LEU . 9.5 mt -75.48 -51.74 12.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -38.53 -30.8 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.323 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 66' ' ' LEU . 25.4 tt0 -115.43 93.95 4.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 110.276 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.502 ' SD ' HG22 ' A' ' 27' ' ' ILE . 6.3 mtt -158.31 102.49 1.76 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 0.0 110.993 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -101.83 -39.14 7.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 52.6 m -127.56 -76.15 0.57 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 110.023 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 132.21 46.95 0.12 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 2.9 mp -79.02 -77.69 0.17 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 109.32 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -66.54 -38.96 88.28 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.422 1.076 . . . . 0.0 109.283 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.459 ' HG2' ' CE ' ' A' ' 69' ' ' MET . 0.3 OUTLIER -43.79 -68.53 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.28 -179.95 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.7 HH11 HD12 ' A' ' 21' ' ' LEU . 13.7 mmm180 -44.93 -28.71 0.7 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 110.298 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -74.15 -71.41 0.33 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 10.1 ptm -53.6 -26.97 24.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 111.041 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.445 HD11 ' HE1' ' A' ' 69' ' ' MET . 63.2 mt -69.76 -49.64 56.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.554 1.159 . . . . 0.0 109.255 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -60.19 -19.94 56.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 110.292 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -54.06 3.91 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.414 1.071 . . . . 0.0 109.623 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -41.85 -62.27 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 109.294 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . 0.679 HG11 HD21 ' A' ' 18' ' ' LEU . 66.2 t -42.41 -70.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . 0.824 ' O ' HG23 ' A' ' 88' ' ' VAL . 1.4 m-85 -47.24 -52.92 14.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.971 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.52 -67.23 0.25 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.871 ' O ' HG22 ' A' ' 90' ' ' VAL . 67.8 mm-40 -39.67 -55.01 1.97 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.68 HD11 ' CD1' ' A' ' 14' ' ' ILE . 58.1 mt -56.63 -50.34 72.32 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.283 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . 0.824 HG23 ' O ' ' A' ' 84' ' ' PHE . 41.3 t -47.58 -57.47 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 13.3 mttm -51.03 -64.37 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.871 HG22 ' O ' ' A' ' 86' ' ' GLU . 17.3 m -68.22 98.85 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.529 1.143 . . . . 0.0 109.271 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 58.74 172.38 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.286 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . 0.416 HG12 ' H ' ' A' ' 94' ' ' SER . 3.1 t -54.7 133.4 18.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 109.333 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.438 ' CD2' ' N ' ' A' ' 94' ' ' SER . 39.0 p90 -39.63 -43.37 1.33 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . 0.438 ' N ' ' CD2' ' A' ' 93' ' ' TYR . 2.1 t 59.89 95.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.526 1.141 . . . . 0.0 109.996 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 174.49 172.23 39.42 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.496 1.123 . . . . 0.0 111.054 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -49.51 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.5 1.789 . . . . 0.0 111.03 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 65.88 122.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 19.3 p -145.73 162.52 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.142 . . . . 0.0 109.986 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.968 0 O-C-N 124.557 1.161 . . . . 0.0 110.986 179.994 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.991 -0.843 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 27.9 p -42.12 -59.48 1.75 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 0.751 . . . . 0.0 110.018 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.4 t 61.43 164.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.522 1.139 . . . . 0.0 109.988 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -144.79 117.29 1.01 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.475 1.109 . . . . 0.0 111.029 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.65 -56.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 0.766 . . . . 0.0 110.024 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.7 t 71.46 77.02 0.17 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.484 1.115 . . . . 0.0 109.962 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.614 ' O ' ' HB3' ' A' ' 8' ' ' ALA . . . 135.12 -99.23 0.32 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.507 1.129 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.614 ' HB3' ' O ' ' A' ' 7' ' ' GLY . . . 78.5 -67.08 0.18 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 0.733 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -49.82 -30.4 9.73 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.275 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.511 HD23 ' HA ' ' A' ' 10' ' ' LEU . 8.3 mt -56.15 -73.45 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -49.72 -27.72 9.77 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.56 -17.99 65.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 0.771 . . . . 0.0 110.32 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.6 mtpt -79.6 -33.8 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.306 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.825 HD13 HD11 ' A' ' 87' ' ' LEU . 46.4 mt -90.97 -46.84 14.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 0.0 109.298 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 2.9 m -39.46 -33.53 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.402 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 38.4 t -80.26 -46.48 16.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -47.3 -63.14 1.12 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.531 1.145 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 64.5 mt -49.96 -43.24 50.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.422 ' C ' ' N ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -55.61 -44.77 77.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.132 . . . . 0.0 110.318 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 4.1 t -41.52 -28.47 0.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 109.994 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.621 HD11 ' CE ' ' A' ' 35' ' ' MET . 10.2 mt -77.32 -63.88 1.27 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.321 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.406 ' C ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -39.21 -30.09 0.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.121 . . . . 0.0 109.939 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . 0.43 ' N ' ' O ' ' A' ' 21' ' ' LEU . 61.2 t-20 -83.95 -50.88 7.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.427 ' N ' ' O ' ' A' ' 21' ' ' LEU . . . -47.1 155.1 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.1 m -115.12 -39.25 3.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 110.413 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.566 ' H ' HD12 ' A' ' 26' ' ' ILE . 4.8 mp -62.57 -59.03 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.11 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.474 HG22 ' O ' ' A' ' 27' ' ' ILE . 4.6 mm 53.86 81.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . 0.493 ' ND2' HG23 ' A' ' 31' ' ' VAL . 3.7 p30 -132.31 -169.21 2.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.109 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.743 ' HA ' HD23 ' A' ' 66' ' ' LEU . 3.9 tt0 -53.13 -53.89 43.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.281 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.0 OUTLIER -46.09 -58.52 3.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.274 -179.963 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.493 HG23 ' ND2' ' A' ' 28' ' ' ASN . 53.8 t -40.05 -70.82 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.778 ' HB3' HD21 ' A' ' 66' ' ' LEU . 0.1 OUTLIER -45.05 -56.67 4.45 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.285 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 6.8 t30 -47.34 -51.88 18.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 109.313 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -62.32 -62.96 1.4 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.621 ' CE ' HD11 ' A' ' 21' ' ' LEU . 8.2 tmm? -44.71 -52.4 8.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.992 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.425 HD23 ' HA ' ' A' ' 36' ' ' LEU . 8.9 mt -41.07 -56.16 2.39 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.72 -49.26 19.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.484 1.115 . . . . 0.0 109.298 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 47.8 mm-40 -57.7 -30.08 65.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.292 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.417 ' N ' ' O ' ' A' ' 36' ' ' LEU . 58.9 t -83.09 -60.01 2.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.269 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . . . . . . . . . 58.8 m -42.06 -37.68 1.46 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 108.292 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.445 ' O ' ' N ' ' A' ' 44' ' ' LEU . 5.7 m -57.21 -54.15 50.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.482 1.114 . . . . 0.0 110.403 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.458 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -40.28 -47.67 2.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.112 . . . . 0.0 109.307 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.448 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.1 mm? -60.2 -47.18 87.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.467 1.105 . . . . 0.0 109.306 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.445 ' N ' ' O ' ' A' ' 41' ' ' THR . 27.8 mt -62.81 -40.51 97.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 88.1 mt-10 -74.67 -1.35 21.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -101.49 -85.92 0.42 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 4.5 t70 176.18 63.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.914 HG12 HG23 ' A' ' 53' ' ' VAL . 72.0 t -133.73 151.91 33.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.256 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . . . . . . . . . 1.9 t-20 -67.28 142.44 56.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . 0.44 ' O ' HD12 ' A' ' 50' ' ' ILE . 1.8 tp -67.61 -39.56 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 1.3 mmtp -61.39 -43.2 99.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.268 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.818 ' C ' HD12 ' A' ' 52' ' ' LEU . 0.0 OUTLIER -74.68 -40.74 61.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.914 HG23 HG12 ' A' ' 48' ' ' VAL . 2.1 t -58.66 -34.59 52.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.336 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.411 ' HD2' HD11 ' A' ' 50' ' ' ILE . 13.0 mttt -78.65 -15.31 58.66 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -88.77 -13.84 38.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 0.0 110.308 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.606 HD23 ' N ' ' A' ' 57' ' ' ARG . 0.2 OUTLIER -80.09 -56.48 4.21 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.301 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.606 ' N ' HD23 ' A' ' 56' ' ' LEU . 6.8 ptm180 -39.42 -52.41 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.414 ' CG ' ' N ' ' A' ' 59' ' ' ASN . 7.5 pt-20 -61.53 -56.89 15.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 110.326 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . 0.414 ' N ' ' CG ' ' A' ' 58' ' ' GLU . 0.5 OUTLIER -50.55 -25.99 4.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.504 1.128 . . . . 0.0 109.238 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.429 ' O ' ' N ' ' A' ' 63' ' ' ALA . 4.7 t -83.94 -56.45 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.419 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.9 OUTLIER -42.71 -35.87 1.26 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 -179.977 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -55.95 -47.65 77.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.984 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 60' ' ' VAL . . . -62.65 -17.9 61.31 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.526 HG22 ' H ' ' A' ' 65' ' ' ASP . 1.7 mm -94.8 -144.75 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.126 . . . . 0.0 109.326 179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.526 ' H ' HG22 ' A' ' 64' ' ' ILE . 3.8 t0 173.5 60.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.778 HD21 ' HB3' ' A' ' 32' ' ' LEU . 6.8 mp -53.63 -66.5 0.38 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -50.04 -20.49 0.97 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.523 1.139 . . . . 0.0 110.297 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.456 ' C ' ' O ' ' A' ' 65' ' ' ASP . 0.6 OUTLIER -125.36 60.42 1.23 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.13 . . . . 0.0 110.274 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.493 ' CG ' ' O ' ' A' ' 65' ' ' ASP . 4.0 ppp? 179.46 120.25 0.05 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.453 1.096 . . . . 0.0 110.986 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . -83.78 -93.57 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 0.0 109.284 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 8.6 t -144.27 167.72 21.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.99 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 153.0 128.86 1.35 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.5 -38.85 21.26 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 0.736 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.412 ' O ' ' N ' ' A' ' 77' ' ' LYS . 3.0 t30 -52.12 -51.9 54.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.533 ' C ' HD12 ' A' ' 79' ' ' ILE . 0.2 OUTLIER -44.4 -56.39 4.27 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.148 . . . . 0.0 109.302 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -55.7 -32.1 63.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.451 1.095 . . . . 0.0 110.298 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 74' ' ' ASN . 0.0 OUTLIER -72.21 -63.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.304 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . 0.405 ' N ' ' HG2' ' A' ' 77' ' ' LYS . 10.9 ptm -58.61 -22.91 57.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.99 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.533 HD12 ' C ' ' A' ' 75' ' ' LYS . 46.4 mt -77.39 -43.79 30.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . . . . . . . . . 25.1 mt-30 -56.12 -28.83 59.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.268 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -86.58 -46.68 9.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.497 1.123 . . . . 0.0 109.557 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -45.21 -66.08 0.45 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 0.0 109.264 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 56.1 t -43.04 -63.51 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.3 m-85 -50.32 -34.51 23.92 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 110.995 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.06 -35.67 64.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.268 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.614 ' O ' HG13 ' A' ' 90' ' ' VAL . 1.5 mp0 -88.89 -44.87 10.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.286 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.825 HD11 HD13 ' A' ' 14' ' ' ILE . 0.7 OUTLIER -52.04 -27.63 14.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.272 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 1.7 p -92.52 -26.05 4.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 109.314 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . . . . . . . . . 11.3 mmtp -93.5 66.74 3.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.094 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.614 HG13 ' O ' ' A' ' 86' ' ' GLU . 2.5 m -138.68 163.92 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.152 . . . . 0.0 109.267 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 1.5 mtpt -47.79 114.43 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.246 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 9.8 p -141.77 152.42 19.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.335 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.5 p90 -53.33 -170.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.55 -73.74 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 0.0 110.056 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 94.74 -168.39 27.7 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.516 1.135 . . . . 0.0 111.032 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -43.41 0.39 Allowed 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.533 1.807 . . . . 0.0 110.961 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 50.4 p -162.59 126.74 3.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.987 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 5.3 t -89.01 112.59 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.989 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.068 0 O-C-N 124.505 1.128 . . . . 0.0 110.978 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.015 0 N-CA-C 110.969 -0.853 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -118.17 177.32 4.84 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 0.774 . . . . 0.0 109.976 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 67.5 m -135.76 125.69 25.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.972 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 57.84 98.41 0.01 OUTLIER Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.504 1.128 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.5 t -170.1 67.3 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.554 0.797 . . . . 0.0 110.005 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 1.9 t -67.04 85.34 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.956 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.4 88.54 0.01 OUTLIER Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.515 1.134 . . . . 0.0 110.977 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.92 -54.73 16.54 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 0.764 . . . . 0.0 109.293 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -38.13 89.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.279 -179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.468 HD23 ' HA ' ' A' ' 10' ' ' LEU . 10.4 mt -58.98 -64.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.337 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -55.68 -21.96 30.97 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -79.05 -26.18 43.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.451 0.736 . . . . 0.0 110.282 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.3 mttt -71.56 -28.3 63.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.105 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.779 ' CD1' HD11 ' A' ' 87' ' ' LEU . 27.4 mt -94.82 -49.61 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.5 m -39.77 -43.82 1.48 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.409 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -66.76 -44.68 80.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 109.956 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.447 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . -52.41 -60.58 3.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 80.5 mt -53.54 -34.19 57.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.44 -49.78 72.33 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 0.0 110.317 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -42.95 -30.72 0.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 110.004 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.747 HD11 ' CE ' ' A' ' 35' ' ' MET . 3.3 mt -73.55 -53.64 10.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 109.28 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . 0.439 ' O ' ' NH2' ' A' ' 76' ' ' ARG . 7.6 t -50.96 -25.34 4.54 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 110.044 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 46.6 t-20 -89.64 -36.17 15.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -60.32 142.26 55.0 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 109.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . . . . . . . . . 1.7 m -108.5 -22.75 12.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.371 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.547 ' H ' HD12 ' A' ' 26' ' ' ILE . 5.0 mp -77.12 -55.82 9.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.289 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ILE . . . . . 0.503 HG22 ' O ' ' A' ' 27' ' ' ILE . 3.2 mm 53.48 79.67 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.469 1.106 . . . . 0.0 109.278 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ASN . . . . . . . . . . . . . 52.6 p30 -127.81 -171.55 2.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.286 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . 0.62 ' CG ' HD13 ' A' ' 66' ' ' LEU . 0.9 OUTLIER -57.19 -44.42 83.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.303 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' GLU . . . . . 0.411 ' O ' ' C ' ' A' ' 31' ' ' VAL . 1.5 tt0 -53.37 -57.55 10.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 110.278 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . 0.529 ' CG1' HD22 ' A' ' 21' ' ' LEU . 58.7 t -38.99 -60.64 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.456 HD22 ' HG2' ' A' ' 61' ' ' LYS . 0.1 OUTLIER -52.08 -60.14 3.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 109.292 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ASN . . . . . . . . . . . . . 93.1 m-20 -40.57 -55.57 2.3 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -56.8 -54.08 50.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.091 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' MET . . . . . 0.747 ' CE ' HD11 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -50.97 -47.42 61.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.996 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.555 HD11 ' HG3' ' A' ' 61' ' ' LYS . 16.0 mt -54.55 -33.3 59.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.14 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.82 -29.52 64.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -88.11 -25.04 23.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.435 1.084 . . . . 0.0 110.328 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' VAL . . . . . 0.632 HG23 ' O ' ' A' ' 35' ' ' MET . 60.6 t -87.08 -60.69 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.29 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' CYS . . . . . 0.441 ' HB2' HG13 ' A' ' 53' ' ' VAL . 13.7 p -42.68 -40.28 2.71 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . 0.589 HG22 ' CD ' ' A' ' 45' ' ' GLU . 2.9 m -53.68 -54.56 36.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.468 1.105 . . . . 0.0 110.393 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.473 ' CB ' HG13 ' A' ' 14' ' ' ILE . . . -44.54 -47.58 10.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . 0.467 HD22 ' N ' ' A' ' 43' ' ' LEU . 1.2 mm? -61.58 -37.45 83.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.244 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . 0.454 ' N ' ' O ' ' A' ' 41' ' ' THR . 10.8 mt -73.29 -30.66 63.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.589 ' CD ' HG22 ' A' ' 41' ' ' THR . 45.6 mt-10 -80.06 4.5 16.95 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 1.13 . . . . 0.0 110.335 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' ALA . . . . . . . . . . . . . . . -98.2 -85.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.129 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . . . . . . . . . 2.4 t0 171.99 40.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.286 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.665 ' CG2' HG23 ' A' ' 53' ' ' VAL . 3.9 m -99.16 -176.37 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' ASN . . . . . 1.007 ' CB ' HD12 ' A' ' 52' ' ' LEU . 49.0 t30 -91.93 134.75 34.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ILE . . . . . . . . . . . . . 2.2 tp -55.84 -42.17 69.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . 0.431 ' HB2' ' ND2' ' A' ' 49' ' ' ASN . 13.3 mmtt -62.51 -45.76 91.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 1.136 . . . . 0.0 109.294 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 1.007 HD12 ' CB ' ' A' ' 49' ' ' ASN . 4.4 mt -57.3 -50.67 72.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' VAL . . . . . 0.665 HG23 ' CG2' ' A' ' 48' ' ' VAL . 4.1 t -56.32 -30.44 30.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.298 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -69.03 -32.28 71.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' GLN . . . . . . . . . . . . . 29.7 mm-40 -84.67 -14.29 48.93 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.651 HD12 ' OE2' ' A' ' 86' ' ' GLU . 0.5 OUTLIER -74.85 -63.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . 0.528 ' N ' HD23 ' A' ' 56' ' ' LEU . 0.8 OUTLIER -34.44 -69.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.289 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' GLU . . . . . 0.454 ' O ' ' N ' ' A' ' 61' ' ' LYS . 3.1 pt-20 -45.97 -57.46 4.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.249 -179.949 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -45.17 -46.79 12.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.675 ' O ' HD11 ' A' ' 64' ' ' ILE . 91.0 t -61.87 -36.32 73.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 0.0 109.37 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' LYS . . . . . 0.555 ' HG3' HD11 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -80.51 -9.23 59.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 179.954 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.405 ' N ' ' O ' ' A' ' 58' ' ' GLU . 0.2 OUTLIER -87.67 -17.24 32.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . 0.929 ' O ' HD13 ' A' ' 64' ' ' ILE . . . -107.08 39.55 1.85 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' ILE . . . . . 0.929 HD13 ' O ' ' A' ' 63' ' ' ALA . 1.1 mm -134.26 -159.66 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ASP . . . . . 0.649 ' H ' HG22 ' A' ' 64' ' ' ILE . 20.6 t0 -176.49 86.85 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.131 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' LEU . . . . . 0.62 HD13 ' CG ' ' A' ' 29' ' ' GLU . 1.7 mt -86.6 -46.93 9.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -44.27 -33.04 1.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.551 1.157 . . . . 0.0 110.253 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 -135.35 100.19 4.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 0.0 110.333 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' MET . . . . . 0.672 ' O ' ' HB2' ' A' ' 70' ' ' ALA . 15.3 mtp -127.34 -99.07 0.38 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.138 . . . . 0.0 111.007 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . 0.672 ' HB2' ' O ' ' A' ' 69' ' ' MET . . . 162.88 -77.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -148.11 -55.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 109.988 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' GLY . . . . . . . . . . . . . . . 147.89 78.55 0.03 OUTLIER Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.524 1.14 . . . . 0.0 110.943 179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 73' ' ' LEU . 9.5 mt -124.36 -83.21 0.65 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 0.783 . . . . 0.0 109.305 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -76.37 -19.82 57.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.134 . . . . 0.0 109.28 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' LYS . . . . . 0.583 ' O ' HD12 ' A' ' 79' ' ' ILE . 0.1 OUTLIER -52.37 -50.02 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 0.0 109.284 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ARG . . . . . 0.474 ' HD2' ' CD1' ' A' ' 27' ' ' ILE . 0.0 OUTLIER -58.14 -29.15 65.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.246 -179.921 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 80' ' ' GLN . 33.2 mmtt -74.73 -70.6 0.4 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 0.0 109.334 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' MET . . . . . . . . . . . . . 11.1 ptm -48.95 -25.87 2.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.155 . . . . 0.0 110.996 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' ILE . . . . . 0.583 HD12 ' O ' ' A' ' 75' ' ' LYS . 43.8 mt -79.41 -33.19 15.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.309 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 77' ' ' LYS . 12.9 mt-30 -71.34 -23.28 61.89 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.166 . . . . 0.0 110.307 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -88.97 -47.23 8.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.596 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' ALA . . . . . . . . . . . . . . . -42.27 -68.02 0.22 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.284 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' VAL . . . . . . . . . . . . . 72.3 t -42.1 -66.89 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.266 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -41.87 -49.44 4.48 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 110.99 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' LYS . . . . . 0.421 ' O ' ' N ' ' A' ' 89' ' ' LYS . 0.6 OUTLIER -49.04 -63.57 1.06 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' GLU . . . . . 0.651 ' OE2' HD12 ' A' ' 56' ' ' LEU . 0.1 OUTLIER -52.73 -20.61 3.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 110.33 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' LEU . . . . . 0.779 HD11 ' CD1' ' A' ' 14' ' ' ILE . 0.5 OUTLIER -78.33 -45.71 21.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.271 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -81.41 -15.88 12.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.331 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.421 ' N ' ' O ' ' A' ' 85' ' ' LYS . 0.0 OUTLIER -86.78 -84.62 0.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -180.0 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.437 HG22 ' O ' ' A' ' 86' ' ' GLU . 2.1 t 59.2 155.66 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 69.44 88.99 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.533 1.146 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' VAL . . . . . . . . . . . . . 51.3 t -95.07 -68.76 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 p90 -156.77 -174.71 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' SER . . . . . . . . . . . . . 34.4 p -50.58 -93.41 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.491 1.12 . . . . 0.0 110.0 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' GLY . . . . . . . . . . . . . . . 119.18 -157.71 15.23 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.518 1.136 . . . . 0.0 110.981 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -56.18 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.476 1.777 . . . . 0.0 111.001 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' SER . . . . . . . . . . . . . 62.9 p 56.48 76.36 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 110.009 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' SER . . . . . . . . . . . . . 6.6 t -58.98 142.03 52.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 110.015 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.466 1.104 . . . . 0.0 110.996 179.989 . . . . . . . . 0 0 . 1 stop_ save_