data_1rqt_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 1rqt _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 ' 3' ' ' THR . . . . . . . . . . . . . 35.2 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.378 -0.23 . . . . 0.0 110.378 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -44.05 76.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -60.15 -44.15 95.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -178.442 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -53.36 -29.39 34.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -178.703 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 41.1 mm -77.94 -34.58 19.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -178.313 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 54.9 mt -57.32 -47.36 84.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -65.18 -17.33 64.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.35 -178.226 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -41.35 51.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 -179.532 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.488 HG12 ' CZ ' ' B' ' 30' ' ' PHE . 24.3 t -69.34 -28.6 39.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.31 11.38 16.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.243 -178.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.46 -30.06 11.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -178.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.3 mpp? -103.31 171.8 7.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.395 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.65 162.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 -179.434 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.9 t -56.57 -45.69 82.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.257 -178.355 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.42 -45.51 80.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -178.411 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -61.68 -27.08 68.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 49.0 t -82.71 -27.93 8.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -177.153 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.3 t -67.09 -39.19 82.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -67.03 -47.23 72.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tp -53.75 -61.06 2.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 178.224 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -56.57 -38.36 56.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 109.334 -176.914 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -60.21 -41.84 93.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 -178.397 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.2 -55.19 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.437 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 48.7 mtt -54.89 -43.59 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -49.45 -49.19 46.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 -179.408 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -75.76 -48.83 20.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -177.866 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -52.22 -67.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -178.296 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.411 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 97.2 m-85 -74.43 -1.93 23.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -178.427 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.533 1.145 . . . . 0.0 110.949 178.552 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 28.4 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.36 -46.11 76.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.44 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -59.23 -43.27 92.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -178.095 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 -57.03 -27.39 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -178.176 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 15.6 mt -80.59 -29.14 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 46.0 mm -60.09 -48.84 86.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -66.52 -17.88 65.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.07 59.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -178.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.411 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 31.7 t -78.56 -17.63 13.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 -179.707 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.86 6.8 46.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 179.51 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.66 -26.7 13.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.328 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.0 mtm -90.24 170.1 10.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 111.0 -179.567 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.47 161.17 28.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 -178.618 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 60.5 t -59.45 -43.85 91.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -177.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.7 mmt -60.04 -46.77 88.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.976 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -59.08 -32.33 69.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.638 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 89.7 t -77.7 -34.29 19.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.347 -177.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.9 t -61.43 -47.22 94.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 178.905 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -60.95 -44.78 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.472 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.9 tt -56.16 -64.77 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.9 mm -47.26 -45.01 8.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -62.42 -37.12 84.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.984 -177.752 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.41 -66.84 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 -179.907 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -50.04 -40.01 43.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 0.0 111.017 -179.591 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -50.31 -45.39 54.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 -179.193 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -80.08 -48.52 13.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -178.374 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.3 -67.09 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.326 -178.637 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.488 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 54.6 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.142 . . . . 0.0 110.976 -178.436 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 23.8 p . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.54 -43.94 76.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.808 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -59.36 -47.07 86.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -178.808 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 -55.53 -26.41 42.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.256 -177.856 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.0 mm -79.26 -31.76 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 42.3 mm -58.15 -50.36 78.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.711 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.37 -16.94 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 110.286 -179.583 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.62 -43.05 39.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.281 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.425 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 18.9 t -72.34 -19.34 19.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.068 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.45 12.22 25.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 178.61 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.99 -29.05 9.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.775 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.82 173.31 7.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 -179.256 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.57 166.5 23.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 178.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.7 t -65.24 -44.69 95.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.784 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -58.74 -46.79 86.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.978 -179.658 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -57.39 -37.16 72.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 61.4 t -76.16 -32.3 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -177.374 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 8.9 t -62.11 -46.09 97.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 178.759 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -57.0 -44.04 82.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.273 178.761 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.1 tt -56.28 -67.41 0.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 178.667 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.9 mm -47.81 -38.56 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 -177.714 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -67.78 -39.57 84.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.001 -177.425 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.1 -63.56 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 -178.723 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -49.52 -43.5 45.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 111.0 -179.397 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -49.52 -47.82 48.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.3 -178.882 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -79.09 -50.83 10.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.299 -177.418 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -65.19 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -178.151 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.487 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 63.8 m-85 -73.76 -6.27 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 -178.562 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.602 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 35.0 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -42.51 76.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 179.797 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 44.0 m-20 -61.11 -40.3 93.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -177.383 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -58.83 -27.03 64.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -178.523 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 28.9 mm -79.37 -32.56 14.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -179.281 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 15.9 mm -58.6 -49.29 83.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.522 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -69.9 -15.28 63.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 110.308 -178.473 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.48 -45.69 24.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.487 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 23.6 t -72.93 -16.6 17.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.323 -178.203 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.1 -9.57 50.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.33 179.031 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.99 -27.09 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 109.335 -178.425 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.8 mtp -84.61 169.56 14.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.4 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.43 162.19 24.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.016 -179.924 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 87.8 t -61.23 -46.25 96.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.586 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 9.9 mtp -61.07 -47.25 87.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.99 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 t70 -56.5 -32.81 65.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -178.852 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.3 t -78.33 -42.53 26.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 -178.295 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.3 t -55.06 -45.12 76.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.658 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 29.2 mm-40 -59.8 -49.53 77.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.2 tp -53.84 -64.36 0.85 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.273 179.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.5 mm -47.97 -48.32 12.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 -178.308 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.8 m -57.49 -39.12 75.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.965 -176.322 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.74 -60.14 4.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 -179.279 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 47.8 mtt -52.93 -44.05 66.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 -179.874 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -50.82 -45.18 59.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.242 -177.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 tt0 -81.05 -41.82 22.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -177.064 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -59.05 -65.17 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -177.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.425 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 94.3 m-85 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.057 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.0 p . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.395 -0.224 . . . . 0.0 110.395 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -45.54 80.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -179.21 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -59.88 -44.48 94.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -178.502 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 16.9 mm-40 -56.67 -27.32 58.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 -178.176 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 96.4 mt -77.72 -33.73 19.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.323 -178.358 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 57.5 mt -56.44 -47.82 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.284 178.701 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 62.6 mt-10 -64.2 -16.31 61.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 -178.519 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.34 -44.67 28.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.328 179.776 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.456 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 42.7 t -64.6 -27.79 43.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.837 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.87 5.86 20.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -178.656 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.15 -28.7 13.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.335 -179.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -102.29 171.07 7.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.005 -178.279 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.26 166.49 21.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -178.341 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 78.1 t -57.35 -43.65 82.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.525 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.47 -45.65 76.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.908 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.4 t0 -56.35 -33.93 66.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 -179.878 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.8 t -77.33 -35.12 21.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -61.02 -48.81 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -60.2 -49.34 78.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.33 -179.57 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.0 tp -53.98 -64.12 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.8 mm -47.21 -49.79 7.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.44 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.0 -38.21 72.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -176.916 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.38 -57.04 14.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.633 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 41.9 mtt -52.16 -45.45 65.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 111.004 -179.428 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -48.56 -45.1 37.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -79.62 -44.8 20.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.309 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -55.52 -65.7 0.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -178.116 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -74.28 -5.0 39.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 111.048 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.461 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 31.2 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.408 -0.219 . . . . 0.0 110.408 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -38.14 86.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -58.95 -45.35 90.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.077 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 9.4 mm100 -53.26 -29.55 33.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.168 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 12.3 mm -77.96 -32.16 17.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -178.601 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 49.8 mm -59.42 -50.49 79.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.02 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.07 -16.9 64.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -178.357 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.12 -39.8 60.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.515 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.0 t -70.44 -24.91 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.166 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.16 9.21 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.464 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.27 -27.12 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 179.554 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -93.61 170.1 9.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.298 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.93 161.26 27.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.983 -179.244 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.93 -46.24 83.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -46.54 88.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.715 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -57.06 -33.49 67.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 48.6 t -79.36 -31.71 14.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -177.198 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.1 t -64.08 -41.68 93.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 178.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -65.87 -45.78 80.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.376 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 11.4 tp -54.95 -63.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 29.8 mm -48.86 -48.81 15.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.257 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.3 m -57.99 -38.26 75.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -177.77 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.11 -66.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.262 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.7 mtt -50.24 -40.97 49.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.95 -178.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mm-40 -49.62 -44.81 47.58 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -82.56 -47.91 11.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.31 -177.853 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 tptm -51.02 -65.83 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -178.29 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.456 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 78.5 m-85 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -178.318 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 29.2 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.433 -0.21 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.7 mtmt -54.91 -46.17 74.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.2 m-20 -59.16 -46.7 87.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -177.266 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 32.1 mm-40 -52.19 -27.25 13.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -178.535 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 96.1 mt -82.74 -31.82 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -177.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 28.6 mm -61.32 -46.18 97.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 109.258 179.857 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -64.27 -17.36 63.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.27 -179.628 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -42.85 37.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -177.535 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.446 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 40.5 t -70.0 -23.71 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.714 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.46 13.17 18.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.88 -25.68 10.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.63 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -91.68 170.42 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 -177.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.82 159.93 29.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.323 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -55.25 -44.45 75.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.214 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 30.4 mtt -60.4 -48.44 81.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 111.014 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -61.63 -26.76 68.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -178.121 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -79.66 -44.08 23.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -178.566 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -55.24 -39.47 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -68.9 -44.7 72.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 179.591 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 11.6 tp -53.91 -63.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.266 179.375 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -51.88 -42.95 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 0.0 109.336 -178.646 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -59.34 -38.78 81.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 -177.302 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.52 -66.15 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.243 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 43.7 mtt -48.24 -40.02 23.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 -178.249 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -51.6 -48.65 63.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.337 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -80.21 -45.88 17.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.319 -178.088 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.7 tptm -49.48 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.31 -178.563 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -75.16 -5.36 43.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.949 -179.398 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.116 . . . . 0.0 110.967 178.931 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 33.0 p . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 30.6 mtmt -54.4 -46.7 73.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.898 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -57.55 -45.1 85.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.695 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 13.6 mm-40 -51.32 -27.84 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 2.1 mp -83.89 -32.36 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.133 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 33.7 mm -60.04 -44.39 94.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.501 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.32 -16.4 59.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -178.796 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.12 -37.88 53.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 -178.808 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -76.62 -23.95 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.39 15.69 8.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.331 179.738 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.22 -24.04 12.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.336 -179.367 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.5 mpp? -101.2 174.55 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.975 -179.13 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.32 159.86 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.969 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.4 t -53.76 -45.17 61.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.014 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -45.43 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.395 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -65.51 -24.89 67.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.259 -177.656 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 71.5 t -84.07 -29.66 7.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -178.513 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 19.2 t -65.78 -46.93 87.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 179.397 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -64.88 -43.82 91.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.774 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.4 tp -56.88 -61.43 2.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.061 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -56.41 -34.86 41.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -176.609 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 4.4 m -64.54 -42.48 95.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.028 -178.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.09 -61.19 2.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.806 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 43.5 mtt -51.35 -44.11 61.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 111.026 -179.024 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -49.38 -46.22 46.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.23 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.69 -51.17 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -178.4 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tppt? -49.72 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -177.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.446 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 97.1 m-85 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -178.081 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 19.4 p . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -55.6 -46.91 77.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -61.2 -41.41 96.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -177.699 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.4 mm-40 -56.88 -25.12 56.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -177.448 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.3 mt -83.34 -32.67 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 55.4 mt -61.23 -51.71 69.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.409 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.65 -19.19 65.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -178.201 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.89 -39.38 61.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.695 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.1 t -67.12 -28.92 44.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.501 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.82 6.37 28.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.748 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.29 -29.24 12.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 -179.386 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -100.63 172.78 6.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 110.974 -178.701 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 165.64 23.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.012 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 65.1 t -61.4 -45.36 98.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.51 -46.18 77.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -179.815 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -58.8 -34.18 71.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -179.224 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 79.6 t -80.34 -29.69 12.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -176.883 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -64.69 -45.48 95.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.378 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -61.97 -47.17 86.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.324 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 13.8 tp -54.7 -63.94 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.049 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 9.7 mm -49.48 -40.48 14.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.45 -38.95 91.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.009 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.33 -62.86 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.288 -179.159 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 90.7 mtp -49.53 -41.03 40.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 -179.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -50.08 -51.67 40.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.301 -178.572 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -77.75 -48.42 16.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -178.103 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.61 -68.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -177.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -74.11 -11.17 60.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 -176.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 178.872 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 20.5 p . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -45.71 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.891 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 33.6 m-20 -58.73 -43.69 90.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.313 -179.436 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -58.64 -25.61 62.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 -178.749 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 7.6 mm -80.81 -28.65 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.088 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 19.1 mm -60.68 -44.07 96.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 178.746 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -76.23 -14.74 60.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.257 -179.158 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.55 -37.52 50.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -177.725 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 45.8 t -75.79 -29.63 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 179.82 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -80.93 2.35 27.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.41 -26.45 15.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 109.34 179.541 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 60.1 mtt -96.86 169.48 9.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -178.169 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.63 160.97 27.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.993 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 48.0 t -56.54 -44.9 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.303 -179.171 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 20.4 mmm -56.67 -47.42 79.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.011 -178.719 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -57.83 -31.88 67.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 -178.863 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 62.1 t -77.48 -39.46 27.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -177.303 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 18.7 t -59.18 -46.21 92.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.318 178.322 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -64.19 -44.68 91.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.112 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 10.1 tt -54.95 -65.02 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.342 179.749 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 54.5 mt -46.37 -53.72 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.098 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.2 m -55.62 -36.53 67.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 -177.089 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.0 -62.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -177.265 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 62.6 mtt -49.57 -41.7 42.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -177.182 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -49.52 -43.61 45.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.311 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -79.81 -49.79 11.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 110.345 -179.01 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.1 tptp -51.61 -63.73 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -178.19 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 76.3 m-85 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.029 -178.248 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.1 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -56.26 -46.1 79.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.7 -45.48 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.047 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -53.04 -28.97 27.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.338 -178.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 36.5 mt -80.72 -33.02 13.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -178.332 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 49.7 mm -59.26 -45.14 93.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 178.108 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 36.7 mt-10 -69.25 -15.7 63.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 110.313 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.26 39.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 -178.834 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.419 HG13 ' CZ ' ' B' ' 30' ' ' PHE . 40.2 t -71.88 -23.35 22.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.34 179.841 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.54 9.24 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.273 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.41 -28.34 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.27 -179.099 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.2 mtt -97.11 169.82 9.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 -177.466 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.2 164.3 26.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.028 -178.792 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.7 t -55.63 -43.86 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.08 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -52.06 -45.66 64.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.982 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -61.4 -32.16 72.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 -178.494 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.6 t -78.43 -29.94 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 -177.54 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 23.3 t -69.7 -50.03 53.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.645 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mm-40 -61.15 -46.63 89.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.767 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.3 tp -56.05 -64.16 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 -179.845 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 25.8 mm -51.0 -40.07 20.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -62.12 -39.8 93.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.998 -177.472 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -62.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.237 -178.65 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 47.1 mtt -51.21 -43.53 61.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -178.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -49.63 -48.05 49.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.302 -178.884 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 tt0 -78.65 -51.35 9.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.0 tttp -49.17 -67.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -178.319 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.416 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 83.7 m-85 -74.3 -7.31 52.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.982 -177.403 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.536 1.147 . . . . 0.0 110.979 179.105 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.2 mtmp? -54.71 -45.35 74.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.503 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -58.52 -49.06 78.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 -177.564 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -52.19 -26.42 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.29 -178.123 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 8.0 mm -81.59 -33.34 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 -178.168 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.6 mm -59.3 -45.59 93.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.396 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -68.5 -15.59 63.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 -178.829 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.3 -42.23 55.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -178.334 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.416 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 15.2 t -73.48 -21.23 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -179.589 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.61 12.67 16.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 179.149 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.28 -27.65 9.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 -179.745 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -97.8 170.68 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -178.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.6 166.18 22.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.968 -179.27 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 94.0 t -62.62 -45.36 99.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 -178.918 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.78 -46.78 89.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.976 -179.509 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -62.51 -30.88 71.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -178.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 23.8 t -78.23 -32.49 17.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -178.197 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.6 t -60.31 -46.12 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.543 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -59.67 -48.96 79.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -54.05 -65.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 178.815 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 65.1 mt -48.41 -44.81 13.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -178.395 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -57.05 -39.06 74.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 -176.888 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.19 -60.36 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 179.552 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 41.9 mtt -51.67 -43.6 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.972 -179.671 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -50.83 -46.13 59.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.344 -178.823 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.18 -49.48 15.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -178.055 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -53.4 -68.26 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 -177.463 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.419 ' CZ ' HG13 ' A' ' 11' ' ' VAL . 97.1 m-85 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.968 -177.424 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.1 p . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.7 mtmp? -58.94 -39.25 81.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.311 178.133 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 38.5 m-20 -60.85 -47.72 85.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -176.745 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -49.53 -29.89 7.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.285 -178.341 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.1 mm -80.26 -35.12 15.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.0 mm -60.88 -47.86 91.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.643 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.6 mm-40 -67.95 -15.35 63.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.295 -178.695 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.14 -38.56 56.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.159 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.411 HG13 ' CZ ' ' B' ' 30' ' ' PHE . 23.1 t -76.21 -24.34 16.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -178.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.69 1.11 47.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 179.158 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.48 -25.61 12.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.662 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 6.9 mtt -93.95 169.2 10.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -178.134 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.42 163.91 21.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.032 -179.408 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.6 t -57.04 -44.34 82.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.467 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.91 -45.09 78.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.537 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -61.87 -26.87 68.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -178.517 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -83.83 -29.16 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 -178.626 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 39.6 t -69.73 -43.27 80.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 178.914 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -64.14 -49.42 72.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 110.327 179.449 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.9 tp -55.59 -59.71 4.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 178.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 6.6 mm -51.59 -38.5 21.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.243 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -67.26 -38.36 84.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.999 -177.837 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -62.7 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 178.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 91.0 mtp -49.68 -40.62 40.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 111.039 -179.252 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 -50.87 -52.38 42.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.265 -178.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -76.04 -47.36 25.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.275 -177.427 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.1 tptp -51.12 -69.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.418 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 92.9 m-85 -75.06 0.07 17.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.949 -178.404 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 110.992 179.582 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 18.4 p . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mtmp? -56.19 -45.81 79.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.634 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -59.92 -48.32 82.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.258 -177.81 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -50.48 -31.47 15.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 -178.683 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 59.1 mt -77.68 -32.15 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -177.054 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.0 mm -57.05 -45.05 83.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.639 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -72.65 -11.8 60.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.323 -178.541 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.76 -42.28 41.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -178.198 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.418 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 38.4 t -71.06 -29.87 38.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.63 3.18 33.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.673 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.24 -26.44 13.33 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 46.4 mtt -97.69 168.6 10.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 111.015 -178.781 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.8 159.02 32.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.949 -178.764 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 90.7 t -56.69 -45.75 82.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.61 -45.61 85.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 110.998 -178.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -58.57 -27.95 65.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 75.2 t -80.89 -29.03 11.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -177.592 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 79.6 t -69.63 -33.98 59.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 177.697 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.73 -47.77 51.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.177 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 10.2 tp -52.76 -60.07 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 177.505 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 66.6 mt -51.01 -45.68 29.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 109.346 -178.673 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -59.4 -38.4 80.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.993 -176.787 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.4 -61.26 2.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.304 -179.037 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 28.6 mtt -51.87 -44.07 63.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.565 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -50.22 -43.8 52.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -78.57 -49.83 12.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -177.091 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 25.8 tptt -55.35 -65.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -177.708 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.411 ' CZ ' HG13 ' A' ' 11' ' ' VAL . 98.7 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -177.743 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.4 p . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 24.5 mtmm -57.42 -45.76 84.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.487 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 64.4 m-20 -59.42 -43.48 93.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -178.471 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.2 mm-40 -54.46 -30.18 52.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 -178.181 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 49.0 mm -76.67 -34.03 22.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 -178.364 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 29.3 mt -58.96 -48.37 86.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 178.698 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -71.68 -15.16 62.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.56 1.163 . . . . 0.0 110.309 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.62 -38.6 47.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.272 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -80.92 -18.88 11.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 109.334 -179.364 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.93 12.02 12.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -178.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.85 -24.87 13.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -178.873 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.73 171.44 8.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.996 -179.396 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.69 159.52 34.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 110.013 -179.06 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.5 t -56.69 -45.8 82.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -58.5 -46.01 87.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.991 179.203 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -62.01 -25.96 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 t -81.45 -35.35 13.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -178.87 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.5 t -64.04 -44.41 97.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.287 179.529 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -61.66 -45.82 92.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 178.55 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 7.2 tt -54.26 -66.06 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.253 178.602 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 62.3 mt -48.65 -41.33 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.349 -177.907 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -64.32 -38.12 89.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.988 -176.915 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.51 -66.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 -179.528 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -48.97 -38.04 21.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 111.007 -178.168 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -51.87 -45.2 64.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 -179.9 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 29.1 tt0 -80.57 -48.91 12.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.327 -177.815 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 18.0 tptt -51.31 -67.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -178.48 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.8 m-85 -74.24 -4.96 39.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 111.03 -178.114 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 178.859 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 3' ' ' THR . . . . . 0.4 ' OG1' ' NE2' ' B' ' 6' ' ' GLN . 77.9 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -60.79 -43.59 97.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -178.616 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.0 m-20 -57.1 -45.87 83.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 -177.537 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . 0.4 ' NE2' ' OG1' ' B' ' 3' ' ' THR . 1.5 mp0 -52.56 -28.45 20.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -177.754 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 11.3 mm -78.08 -36.14 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.139 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 64.8 mt -57.15 -42.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.823 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 64.3 mm-40 -71.33 -21.81 62.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.299 -179.612 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -39.96 54.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.626 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -69.38 -22.53 25.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.322 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.53 11.3 22.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.749 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.64 -25.06 13.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.281 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.32 170.94 8.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 111.017 -179.02 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.67 160.54 32.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.019 -178.154 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -58.04 -46.25 88.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.289 -178.862 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 6.4 mmt -60.39 -45.99 91.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.978 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -60.32 -30.27 69.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -178.787 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 t -78.8 -39.1 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 -178.296 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 40.7 t -59.21 -50.76 78.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 178.503 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.5 mt-10 -58.07 -46.32 85.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.137 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 3.0 tm? -55.3 -67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.505 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.7 mm -45.0 -49.73 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.3 -178.829 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.15 -39.18 71.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -177.778 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.71 -65.04 0.75 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 109.291 -179.199 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 86.4 mtp -50.08 -41.5 48.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.039 -179.269 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mm-40 -49.33 -45.0 44.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -178.875 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.59 -46.21 17.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 23.1 tptp -54.2 -65.18 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -177.844 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 81.9 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 -178.422 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.4 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.61 -41.45 90.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -178.599 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -61.78 -46.58 88.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -177.897 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -28.29 50.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 74.4 mt -76.89 -33.47 21.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -177.889 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.3 mm -57.95 -50.08 79.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 -67.06 -14.26 62.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 -178.728 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -41.95 49.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.211 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 33.0 t -68.97 -29.03 41.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.405 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.16 0.76 43.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.09 -24.63 14.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.118 . . . . 0.0 109.239 -179.603 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -92.76 168.95 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.043 -178.246 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.52 159.56 26.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -178.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 92.6 t -56.28 -41.15 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.14 -46.48 85.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.959 -179.69 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -63.15 -29.02 70.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -178.154 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -78.88 -31.11 14.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 -178.436 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 15.5 t -68.66 -55.09 17.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.16 . . . . 0.0 109.249 178.616 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -55.43 -45.01 76.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 179.293 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -55.29 -67.87 0.24 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.249 -179.872 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 24.7 mm -47.63 -43.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -178.334 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -59.63 -39.31 83.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.059 -178.484 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -65.24 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 87.1 mtp -47.93 -38.91 17.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.124 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.8 mt-10 -49.85 -47.38 51.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.323 -179.521 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 27.3 tt0 -77.06 -48.42 17.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 110.282 -178.353 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -52.73 -66.33 0.4 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -178.005 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 87.3 m-85 -74.6 -4.17 35.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.969 -178.278 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.243 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 32.3 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -62.64 -43.01 99.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.27 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -58.11 -40.95 82.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 -56.08 -27.07 52.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -178.879 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 42.9 mm -80.02 -33.15 14.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -179.186 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.4 mt -59.73 -47.82 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.524 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -71.65 -14.99 62.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -177.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.71 -33.55 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.263 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -81.62 -23.78 10.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.347 -179.142 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -87.29 6.19 34.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.27 -28.89 13.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.34 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 49.0 mtt -97.92 168.66 10.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -177.822 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.73 159.69 30.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.122 . . . . 0.0 109.989 179.66 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -56.93 -46.5 83.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 -179.307 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmt -57.53 -46.67 83.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 111.049 -179.695 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -65.62 -27.52 68.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.334 -177.692 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.2 t -78.23 -30.87 15.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -178.615 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.2 t -63.7 -47.63 90.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -57.68 -48.18 80.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.332 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.7 tp -55.01 -64.84 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.297 178.803 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 33.5 mm -52.89 -35.51 22.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -176.479 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -64.1 -40.44 96.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.987 -176.807 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.46 -57.0 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.432 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 42.8 mtt -53.3 -45.67 69.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 179.661 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -48.25 -45.3 34.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 110.263 -179.134 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.42 -50.56 11.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -176.914 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 tttt -53.02 -67.18 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 -177.508 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 95.2 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.043 -177.463 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.9 p . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.44 -46.18 76.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.543 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -61.4 -41.01 96.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -177.415 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -57.22 -31.11 65.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -178.297 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 54.9 mt -74.83 -36.93 41.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.349 -178.853 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 59.4 mt -54.51 -48.94 69.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.232 179.331 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 -61.22 -21.02 63.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.343 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.66 -45.83 28.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.525 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 37.2 t -64.07 -25.96 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.77 -0.27 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -178.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -27.04 15.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.335 -177.918 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.58 170.39 9.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 -178.87 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.91 166.9 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.979 -179.791 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 61.9 t -62.36 -45.72 98.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mtt -59.17 -46.32 88.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 110.961 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.75 -36.04 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -178.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 60.6 t -77.23 -32.69 19.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -177.083 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.0 t -59.96 -39.82 81.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 mm-40 -66.13 -46.0 79.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 178.879 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.4 tp -54.22 -57.79 9.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 178.059 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 80.7 mt -57.08 -37.48 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 -177.601 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -66.4 -37.53 85.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 110.029 -177.359 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.96 -59.87 4.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 46.5 mtt -51.62 -43.94 62.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 -179.472 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -49.62 -46.42 49.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.271 -178.572 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -81.44 -43.6 18.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.298 -176.266 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.5 -65.7 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -177.915 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 96.9 m-85 -75.05 -5.01 41.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 -179.225 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.799 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.7 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.57 -45.2 92.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.731 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -56.25 -44.74 79.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 -179.592 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -54.97 -25.87 32.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 110.277 -178.346 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 10.6 mm -82.8 -28.68 8.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 -178.53 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.0 mm -60.29 -41.25 86.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 179.519 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mp0 -73.3 -13.77 61.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.318 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.03 -41.42 50.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.038 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.431 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 9.8 t -79.14 -17.45 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.438 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -94.05 5.36 51.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.27 179.185 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.37 -24.92 13.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.295 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 7.7 mtt -94.58 169.59 10.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.997 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.23 164.16 24.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.968 -179.177 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.7 t -60.58 -43.11 93.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -178.324 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.53 -46.18 77.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 178.768 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 12.9 t0 -66.97 -24.75 66.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 -178.116 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 91.6 t -78.82 -30.56 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.271 -178.383 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 15.9 t -67.24 -47.54 81.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 178.482 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.0 mt-10 -58.01 -51.25 70.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 36.3 tp -54.11 -64.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 -179.036 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -46.8 -48.27 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 -178.108 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.1 m -59.41 -38.07 79.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -177.416 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.4 -68.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 52.1 mtt -51.36 -37.74 49.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -178.893 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -52.87 -44.11 66.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -178.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -82.1 -46.28 14.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -178.76 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.08 -66.9 0.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -178.41 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.525 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 74.9 m-85 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 -178.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmp? -54.38 -46.55 73.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.8 m-20 -57.84 -46.3 84.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -177.516 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 -53.98 -26.83 27.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -177.392 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.9 mm -80.53 -31.23 12.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -178.891 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -61.23 -51.69 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.306 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.72 -18.27 63.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.03 -41.74 49.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -178.175 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 29.5 t -70.1 -23.23 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.733 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.66 2.47 56.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.278 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.23 -27.39 14.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -94.15 172.29 8.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 111.002 -179.446 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.61 161.8 25.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 -179.311 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 59.8 t -62.66 -44.81 99.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.344 179.883 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.73 -46.16 89.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -61.51 -30.4 70.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.026 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.5 t -77.65 -35.11 21.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.323 -179.085 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.3 t -59.3 -46.68 92.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 178.431 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 mm-40 -59.84 -43.53 94.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.176 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.5 tt -56.22 -65.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 178.425 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 23.5 mm -47.02 -41.97 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -178.543 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.05 -38.05 89.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.996 -177.803 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.31 -64.74 0.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 179.135 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.8 mtt -50.11 -40.89 47.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -178.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -50.49 -43.76 55.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 0.0 110.324 -179.785 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -79.65 -45.38 19.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 0.0 110.293 -178.438 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.8 tptt -56.39 -65.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -178.396 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 79.6 m-85 -73.85 -1.39 19.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.997 -179.229 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.511 1.132 . . . . 0.0 111.037 179.439 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 39.2 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -57.42 -44.64 84.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.739 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -57.96 -42.93 86.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.142 . . . . 0.0 109.326 -177.917 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.7 mm100 -56.43 -26.8 54.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 110.308 -178.29 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 8.8 mm -79.89 -31.79 13.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 -178.462 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 56.8 mt -58.87 -47.96 87.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.271 179.648 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -65.34 -18.1 65.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 -178.89 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.32 -46.25 28.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.822 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -65.01 -20.19 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -95.0 3.42 54.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.51 -27.96 13.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.41 171.49 7.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -177.689 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.24 161.05 27.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.019 -178.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.9 t -55.34 -44.81 77.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.502 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 25.0 mtt -57.11 -46.63 82.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 111.012 -179.39 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -58.19 -31.47 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.543 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 68.9 t -79.95 -32.27 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -177.757 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.5 t -64.43 -47.95 87.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 178.814 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -62.55 -42.73 99.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 178.733 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.82 -61.93 2.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.795 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.6 mm -53.3 -48.47 55.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -54.94 -39.9 69.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -176.869 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.35 -56.6 19.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -178.586 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 50.4 mtt -53.63 -45.41 70.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.831 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 16.8 mm-40 -47.44 -46.35 26.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -178.636 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -48.81 12.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -177.812 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 35.0 tptt -50.66 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -177.83 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 86.1 m-85 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -178.883 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 38.7 p . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mppt? -58.07 -44.61 87.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -178.824 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -59.28 -43.4 92.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -178.118 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 22.6 mm-40 -54.09 -28.98 42.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 -178.416 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 47.3 mm -77.21 -35.79 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.266 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 56.4 mt -55.47 -47.57 78.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.709 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -67.79 -15.86 63.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -178.361 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.99 -35.06 59.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.8 t -80.79 -19.72 11.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.19 -2.42 58.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 179.22 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.69 -26.32 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -178.078 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 56.6 mtt -96.66 168.74 10.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.037 -178.279 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.41 165.43 23.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.937 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.8 t -61.75 -46.42 96.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.035 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.0 mmt -61.56 -45.83 92.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 111.025 -179.568 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -59.19 -31.91 69.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.859 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.7 t -78.21 -33.12 17.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.271 -177.492 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 17.5 t -59.94 -42.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -63.1 -47.55 82.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 110.294 178.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.1 tt -53.71 -64.1 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 179.559 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 52.0 mt -51.15 -41.74 24.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -178.405 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.5 m -62.77 -40.45 97.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.096 . . . . 0.0 110.044 -175.82 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -55.03 40.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.265 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 58.7 mtt -54.72 -46.66 74.25 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 110.964 179.56 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -47.86 -46.23 31.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -178.811 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -78.82 -46.14 19.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.261 -177.04 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 40.6 tptt -55.32 -65.87 0.51 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -178.196 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.419 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 93.2 m-85 -74.82 -2.14 25.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 -179.306 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 178.695 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 25.3 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.1 -45.16 68.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.38 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 35.4 m-20 -59.16 -49.84 76.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -178.587 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -50.91 -28.99 10.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.33 -178.206 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 47.0 mm -77.88 -32.55 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -177.436 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 43.6 mm -57.66 -49.77 79.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -67.58 -14.46 62.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -178.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.28 -46.72 22.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -178.739 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.419 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 26.9 t -68.69 -18.85 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.288 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.76 7.9 41.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.277 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.16 -27.43 12.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.328 -179.535 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.09 169.59 10.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 111.023 -178.678 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.45 162.56 26.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.973 -179.849 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.2 t -58.67 -44.54 90.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.393 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mmt -56.9 -47.74 79.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.687 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.63 -26.54 68.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.328 -177.794 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -84.9 -29.33 6.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -178.044 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.3 t -68.48 -41.0 82.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 179.625 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -66.86 -45.19 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 179.04 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 7.8 tt -53.88 -62.29 1.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 109.326 178.389 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 50.6 mt -50.79 -45.81 28.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -178.618 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -59.73 -37.7 79.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -178.075 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.54 -62.86 1.55 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 65.2 mtt -50.5 -42.16 54.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -49.86 -44.07 49.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -179.507 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -80.69 -47.91 13.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -177.596 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -53.85 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -177.856 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -179.247 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.6 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.394 -0.224 . . . . 0.0 110.394 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.3 mtmm -58.37 -46.98 85.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -59.81 -39.27 84.47 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -177.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 -58.06 -26.35 62.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.322 -177.725 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.4 mm -80.03 -35.2 15.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.28 179.758 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 52.5 mt -59.04 -51.59 70.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -178.629 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.17 -17.56 64.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -178.046 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.3 -37.11 57.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -178.375 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 41.2 t -72.48 -29.9 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 -179.78 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.92 -0.7 49.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.286 -179.505 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -94.38 -28.77 15.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 -179.271 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -99.16 170.63 8.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.032 -179.059 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 162.2 26.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.011 -179.912 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 70.7 t -59.59 -45.83 93.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.149 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -58.07 -46.65 85.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -61.49 -28.47 69.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.322 -178.736 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.3 t -80.13 -30.18 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.257 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 9.6 t -67.43 -35.44 73.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.142 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.0 mm-40 -66.0 -48.11 72.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 178.689 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.9 tp -55.08 -62.33 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 177.819 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 69.6 mt -48.0 -36.72 6.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 -178.019 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -71.68 -39.35 70.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.992 -177.744 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.31 -57.91 10.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' MET . . . . . 0.401 ' HG3' ' CD1' ' B' ' 8' ' ' ILE . 95.5 mtp -53.23 -46.22 69.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.63 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.8 mt-10 -47.73 -45.52 28.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -179.247 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -80.06 -46.29 16.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -176.43 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -56.67 -64.64 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.132 . . . . 0.0 109.268 -178.161 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.405 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 76.3 m-85 -73.47 -1.99 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.736 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.544 1.153 . . . . 0.0 111.028 178.976 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.5 p . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . 0.402 ' O ' HG12 ' B' ' 8' ' ' ILE . 0.1 OUTLIER -55.4 -44.56 76.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 178.894 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -57.81 -43.45 85.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -176.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -28.43 65.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 -178.919 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 49.5 mt -78.56 -30.31 15.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -178.644 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . 0.402 HG12 ' O ' ' B' ' 4' ' ' LYS . 46.2 mm -58.83 -50.99 77.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -179.868 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -73.02 -15.1 61.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.54 -33.93 62.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -178.379 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.405 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.7 t -79.59 -27.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 109.272 179.568 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.47 2.19 45.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.67 -26.55 15.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 -179.637 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtm -97.26 169.19 9.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 111.01 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.42 159.63 29.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.025 -178.685 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.5 t -55.21 -45.39 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 12.7 mtm -54.96 -46.59 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 111.048 -179.287 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -61.43 -26.59 67.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -178.239 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 59.6 t -82.69 -29.28 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -177.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 69.3 t -69.33 -42.94 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 177.627 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.3 mt-10 -67.08 -44.55 79.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 110.269 178.194 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 9.3 tt -54.0 -62.81 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 178.847 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 11.3 mm -48.38 -51.55 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.413 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -55.0 -37.35 66.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.996 -178.064 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.13 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.012 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 90.0 mtp -50.2 -40.51 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.966 -178.829 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -50.92 -43.89 60.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -179.525 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.15 -47.2 16.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -178.555 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.5 tptt -54.91 -66.01 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -178.311 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 111.006 -178.593 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.08 -44.72 96.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.24 -41.72 76.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -178.838 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -58.02 -27.25 63.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.325 -178.187 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 39.5 mm -79.46 -30.24 13.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.275 -179.621 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.3 mm -60.8 -50.94 78.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.319 -178.496 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.42 -18.21 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 -178.881 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.55 -33.98 60.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -178.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 23.9 t -81.46 -19.23 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.746 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.96 1.5 56.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.236 178.665 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.38 -23.08 14.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 13.7 mtt -92.56 169.18 10.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.996 -178.381 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.91 160.11 26.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.632 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.4 t -55.43 -45.94 78.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.357 -179.811 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.5 mmt -58.31 -45.74 87.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 -179.717 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -59.29 -25.76 64.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -177.704 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.9 t -84.22 -40.26 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -178.702 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.9 t -59.34 -38.16 73.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -69.17 -44.23 72.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.277 179.705 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 18.2 tp -54.5 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 179.783 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -52.08 -47.14 43.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -178.431 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -55.92 -39.66 71.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 110.015 -178.774 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.2 -65.22 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.812 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -49.18 -40.12 31.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -177.597 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -50.32 -46.43 55.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.337 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -80.29 -48.42 13.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.29 -178.789 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.4 tptt -49.55 -66.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.282 -178.131 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.46 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 78.6 m-85 -73.31 -10.58 59.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.982 -178.742 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.143 . . . . 0.0 111.004 179.073 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 37.7 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -45.66 71.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 179.865 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -61.58 -44.48 96.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -177.753 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -55.15 -29.85 58.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -178.348 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 61.9 mt -77.05 -34.64 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -178.015 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 60.1 mt -55.19 -46.81 77.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 178.73 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -63.05 -19.2 64.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -178.878 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.19 -43.94 40.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.724 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.46 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.2 t -67.99 -17.9 22.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.625 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.82 -4.78 49.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.81 -23.15 17.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -178.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.6 mtp -102.4 171.56 7.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.091 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.49 164.56 23.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.014 -179.763 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 76.3 t -60.99 -46.29 96.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 13.4 mtt -58.88 -46.28 88.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 -179.799 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -59.3 -30.1 68.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.259 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 51.3 t -82.85 -28.7 8.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -177.53 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 56.0 t -68.22 -38.9 80.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.267 179.239 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.9 mt-10 -65.58 -46.42 79.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 179.279 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.2 tp -54.39 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.339 177.829 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 63.2 mt -50.71 -39.45 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.35 -178.402 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.4 m -65.78 -38.55 89.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.035 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.48 -54.79 42.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.296 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 41.9 mtt -54.78 -47.8 73.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.529 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -46.01 -46.59 16.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -178.779 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -80.15 -48.04 13.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 -176.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.0 tptt -51.75 -64.3 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 87.4 m-85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 111.0 -178.952 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 31.6 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -46.25 72.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 179.754 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -58.55 -45.89 87.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -177.808 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -52.22 -28.58 19.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 110.275 -178.734 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 86.3 mt -82.13 -30.08 9.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 -178.746 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . 0.418 ' CD1' ' HG3' ' B' ' 26' ' ' MET . 49.6 mm -64.69 -51.05 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.56 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -16.96 64.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 -178.511 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.1 56.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -178.531 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.5 t -74.07 -26.29 20.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 109.257 178.852 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.0 14.88 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 179.79 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.53 -27.83 9.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 179.766 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -94.26 171.46 8.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.017 -179.231 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.73 164.61 25.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.963 -178.508 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.8 t -56.93 -44.59 82.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -178.242 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.88 -45.55 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.17 . . . . 0.0 110.977 -179.874 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . 0.456 ' OD1' ' NZ ' ' B' ' 4' ' ' LYS . 5.1 t70 -63.06 -28.84 70.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 -178.796 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 67.9 t -79.93 -30.04 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -178.664 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.2 t -67.7 -43.07 86.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.039 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -61.62 -46.86 88.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.642 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.9 tt -54.1 -64.83 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 179.614 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -46.7 -49.26 6.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -178.589 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.4 m -59.69 -37.0 77.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 110.018 -177.32 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.01 -69.02 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -178.008 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.9 mtt -50.97 -35.28 32.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 -178.316 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -56.0 -44.42 78.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.265 -178.524 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -82.3 -45.67 14.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.311 -179.465 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 tptt -52.48 -67.54 0.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 0.0 109.309 -178.803 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 47.1 m-85 -73.31 -5.82 42.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 111.005 -178.468 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.113 . . . . 0.0 111.024 179.706 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.2 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.412 -0.218 . . . . 0.0 110.412 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . 0.456 ' NZ ' ' OD1' ' A' ' 18' ' ' ASP . 0.7 OUTLIER -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 179.635 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -58.45 -41.51 85.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.265 -177.146 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -56.34 -29.27 61.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 110.297 -178.726 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 12.2 mt -81.02 -32.81 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 50.5 mt -59.44 -49.2 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.593 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -17.8 63.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.28 -178.211 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.13 -36.01 59.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.598 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.431 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 31.7 t -76.45 -17.21 15.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.869 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -96.73 7.04 47.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.272 178.524 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.65 -27.71 11.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 -178.146 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 23.2 mtt -100.64 170.01 8.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 -176.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.87 162.99 27.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.019 -178.107 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 80.2 t -57.25 -46.79 85.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.475 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mtt -59.06 -47.48 85.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.998 179.822 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -60.55 -31.5 70.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.278 -179.528 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 25.0 t -78.06 -33.56 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 -177.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.5 t -60.16 -48.17 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -58.49 -48.9 79.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 179.501 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 tt -55.03 -66.05 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.347 179.764 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -50.1 -38.56 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.33 -177.638 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.85 -40.2 96.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 110.046 -176.025 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.13 -57.76 11.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.456 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 26' ' ' MET . . . . . 0.418 ' HG3' ' CD1' ' A' ' 8' ' ' ILE . 42.8 mtt -54.16 -45.52 72.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.983 178.855 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -48.83 -49.1 40.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 -178.721 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -50.61 15.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 -177.728 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.79 -69.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -177.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 99.4 m-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -177.242 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.8 p . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.4 mtmt -62.85 -36.95 84.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -58.81 -44.24 90.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -178.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -53.86 -29.27 40.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 -179.684 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 26.4 mm -79.11 -30.1 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.346 -177.603 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.3 mm -61.15 -47.9 91.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -71.1 -17.32 62.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.308 -179.336 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.47 -31.12 60.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -178.126 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.436 HG13 ' CZ ' ' B' ' 30' ' ' PHE . 25.0 t -83.89 -26.19 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.343 179.816 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.23 13.7 18.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.59 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.41 -28.4 8.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.81 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 59.9 mtt -94.42 168.28 10.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 111.04 -177.783 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.65 160.48 32.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.025 -179.489 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 53.2 t -57.72 -44.52 85.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.644 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmt -55.88 -45.04 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -178.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -61.08 -29.71 69.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -178.671 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.7 t -80.2 -31.51 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -178.12 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.8 t -65.3 -53.26 42.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 178.035 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.7 mm-40 -56.29 -46.01 79.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 110.309 179.358 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.8 tp -54.14 -66.02 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.092 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -46.47 -45.16 6.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -178.57 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.2 m -60.4 -38.32 83.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 110.001 -177.455 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.82 -66.88 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -178.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.8 mtt -48.56 -39.78 24.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 -177.739 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -52.37 -48.23 65.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -78.58 -45.24 22.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -178.242 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.9 tptt -52.4 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -178.743 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -75.32 -0.17 18.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -178.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 178.475 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 19.3 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.369 -0.234 . . . . 0.0 110.369 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -53.83 -46.6 71.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.229 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -60.83 -49.26 78.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.349 -178.151 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 32.4 mm-40 -51.18 -28.21 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 110.285 -177.567 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.8 mt -80.29 -33.9 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -176.28 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.2 mm -57.28 -42.92 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.261 179.582 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -76.36 -18.49 58.87 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.388 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.11 59.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.078 . . . . 0.0 109.341 -178.666 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -78.63 -22.51 13.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.697 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.83 0.16 57.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 109.292 179.238 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.94 -22.75 15.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.328 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -98.23 169.41 9.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -178.494 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.01 161.07 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.998 -179.502 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.0 t -61.4 -46.0 97.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.69 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 19.6 mtt -57.2 -47.33 81.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -59.73 -31.7 69.87 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.284 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 28.8 t -78.32 -29.21 15.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 -176.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 8.4 t -65.56 -36.84 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.25 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.0 mm-40 -66.66 -51.2 58.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.5 tp -54.01 -61.34 2.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 177.139 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 41.2 mt -47.72 -39.59 7.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -178.892 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.4 m -68.8 -39.35 80.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.021 -176.063 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.247 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 58.0 mtt -51.55 -43.83 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 111.005 -179.364 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -50.08 -44.7 52.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.297 -179.206 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -77.84 -48.47 16.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -178.3 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tpmt? -53.42 -68.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -178.119 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.436 ' CZ ' HG13 ' A' ' 11' ' ' VAL . 98.1 m-85 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.432 1.082 . . . . 0.0 111.013 -177.927 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.9 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mtmt -56.66 -46.74 80.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.805 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -57.6 -42.84 84.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 -178.438 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.6 mm-40 -57.29 -29.47 63.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.314 -178.371 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.5 mm -77.45 -32.45 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 -177.785 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -57.69 -48.57 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 109.36 179.448 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -72.04 -10.49 59.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.248 -178.003 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -79.15 -38.59 35.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.466 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 49.6 t -78.09 -27.29 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 179.767 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.41 -0.36 45.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.107 . . . . 0.0 109.337 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.12 -28.92 14.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.422 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 49.6 mtt -100.32 169.36 9.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -177.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.52 162.64 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 110.018 -179.449 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 57.8 t -59.59 -45.04 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.258 -178.62 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -55.79 -48.93 74.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -178.88 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -63.22 -30.29 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -178.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 56.0 t -77.28 -34.0 20.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.267 -177.365 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.2 t -57.88 -47.13 87.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -60.67 -47.72 84.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.3 tt -53.65 -65.02 0.64 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 178.89 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 22.9 mm -51.05 -35.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -178.142 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -66.1 -37.39 85.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.994 -176.749 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.03 -60.46 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 178.768 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.6 mtp -50.22 -40.56 47.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -51.16 -54.03 29.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.265 -179.097 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -73.37 -47.64 40.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.277 -177.684 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.29 -69.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.432 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 94.5 m-85 -74.75 -0.56 18.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.969 -177.812 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.118 . . . . 0.0 111.022 178.513 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.1 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 1.9 mtpm? -54.87 -48.11 73.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.316 178.802 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -57.25 -44.74 84.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -178.55 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -52.78 -29.04 25.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -177.653 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 50.6 mm -80.19 -31.7 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -178.236 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.7 mm -60.76 -49.82 82.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 109.337 -179.699 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.54 -15.55 60.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.263 -177.653 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -40.18 47.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.432 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 46.2 t -70.66 -29.73 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.6 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.08 3.4 30.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 179.893 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.08 -27.06 13.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.84 169.18 10.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -177.744 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.05 159.84 27.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 -179.266 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 66.1 t -54.71 -44.24 69.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.328 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.01 -47.73 77.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.286 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -61.38 -27.9 68.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -178.558 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 56.1 t -80.38 -29.82 12.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -177.911 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 53.3 t -70.7 -47.66 62.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 178.589 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -57.68 -46.96 83.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 178.374 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -56.75 -66.33 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.313 179.1 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 56.7 mt -47.62 -36.18 4.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 -177.576 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -69.82 -40.38 75.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.567 1.167 . . . . 0.0 110.034 -177.126 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.58 -63.09 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 109.335 -179.016 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 93.1 mtp -49.75 -41.9 45.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.976 -177.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -50.58 -45.69 57.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -178.833 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -81.73 -48.6 11.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 -177.424 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.69 -66.06 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -178.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.466 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 78.9 m-85 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.118 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 15.7 mtmt -61.54 -44.63 96.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 -178.885 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -57.73 -42.48 83.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 -178.015 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -57.81 -27.5 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.296 -177.919 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 50.5 mm -78.84 -30.53 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -178.491 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.7 mt -59.47 -46.82 92.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 178.811 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -66.79 -20.42 65.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.321 -178.001 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.33 -34.37 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 -179.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -80.47 -19.84 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.04 7.36 40.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.72 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.51 -24.79 13.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 -179.146 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtt -94.39 168.75 10.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 111.036 -178.487 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.66 163.39 23.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.021 -179.662 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.2 t -59.81 -43.64 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 26.8 mtm -60.11 -46.81 88.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 179.592 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -60.39 -29.28 68.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 -179.203 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 94.6 t -77.25 -37.41 25.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.236 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -58.92 -51.36 73.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 178.576 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -55.04 -44.21 74.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.245 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -56.58 -69.12 0.16 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 28.3 mm -45.69 -43.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -178.379 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -59.76 -41.06 90.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 109.988 -178.399 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.43 -61.49 2.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.736 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 92.1 mtp -51.34 -40.53 59.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.964 -179.125 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -49.51 -47.02 49.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.29 -179.605 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -75.71 -50.36 15.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 110.34 -179.074 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.95 -66.07 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -178.1 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 78.0 m-85 -73.18 -2.78 23.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 -178.538 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.991 178.849 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.5 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.24 -43.83 87.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.35 -179.633 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.8 m-20 -59.95 -40.62 89.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.282 -178.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 37.9 mm-40 -63.12 -25.78 68.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -178.246 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 72.2 mt -77.01 -31.74 18.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.004 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 57.0 mt -61.23 -50.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 179.65 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -68.02 -15.84 63.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.29 -179.164 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.15 -42.01 39.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.834 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 34.1 t -74.34 -20.22 17.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 -177.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.12 7.82 35.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.344 179.207 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.96 -28.1 12.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -178.382 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.69 170.28 9.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -178.782 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 160.42 27.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 110.034 -178.903 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.7 t -55.49 -45.78 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 109.251 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.4 mmt -54.39 -46.03 73.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -62.04 -31.0 71.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -178.495 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 67.1 t -77.86 -30.25 16.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -178.2 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.3 -43.5 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 178.082 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -64.98 -44.84 88.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.264 178.243 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -64.0 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.156 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 70.6 mt -48.97 -48.53 16.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -178.797 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -56.85 -38.81 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -177.867 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.95 -66.64 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -178.527 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 57.9 mtt -49.68 -42.0 44.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 111.03 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -48.67 -44.65 37.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.282 -179.073 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -80.3 -50.84 9.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.318 -179.304 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 tptp -48.55 -64.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 -178.048 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 70.9 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.992 -177.387 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 37.0 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.34 -46.55 88.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.096 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 -42.6 78.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 -178.917 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.58 -27.33 66.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -177.606 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 92.9 mt -76.32 -30.5 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -178.868 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.6 mm -60.22 -51.06 77.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.288 178.185 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.5 mt-10 -64.79 -17.8 64.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -178.511 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.48 -35.9 58.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -178.411 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . 0.424 HG12 ' CZ ' ' B' ' 30' ' ' PHE . 30.3 t -76.33 -23.76 15.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.827 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.43 1.8 54.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 178.354 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.89 -26.96 11.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 -179.127 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 55.0 mtt -96.45 169.02 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 -177.917 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.05 160.84 23.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 109.979 -179.496 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.2 t -55.21 -45.46 77.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.21 -46.07 68.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 -179.243 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -60.55 -33.57 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -178.785 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 84.0 t -77.81 -29.33 15.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 -177.655 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 13.8 t -67.39 -42.46 87.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.872 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.35 -50.73 72.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 178.728 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 10.0 tp -53.06 -63.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 179.47 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -46.76 -47.95 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -178.587 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 m -58.51 -37.61 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.007 -177.479 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.48 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -178.721 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 49.5 mtt -51.91 -42.63 62.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 111.045 -178.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -50.46 -46.3 56.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 110.291 -179.556 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -78.75 -46.87 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -177.425 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.53 -65.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.283 -178.322 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.449 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 92.4 m-85 -74.4 -3.12 28.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.206 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 178.078 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 42.9 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -45.08 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.424 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -57.33 -44.54 84.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 -177.019 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.67 -25.47 62.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 -177.31 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 23.0 mm -80.33 -29.47 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -178.3 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 27.4 mm -62.68 -49.45 83.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.762 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -70.11 -17.94 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -178.246 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.98 32.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.449 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 14.1 t -67.43 -23.04 29.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.304 -178.162 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.75 -4.96 52.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 -178.438 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.36 -24.96 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -178.295 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -102.0 173.23 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.045 -178.568 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.94 159.82 22.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.986 -178.334 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.7 t -55.71 -44.1 75.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.65 -46.15 67.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 -178.585 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -63.08 -29.77 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.285 -178.688 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 98.0 t -80.2 -29.13 12.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 25.0 t -68.46 -34.08 63.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.093 . . . . 0.0 109.26 179.336 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.73 -46.85 70.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.272 179.167 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -53.78 -57.33 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 177.325 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 51.8 mt -53.41 -40.88 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 -177.773 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.53 -37.4 86.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.933 -177.124 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.75 0.48 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -178.676 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 46.9 mtt -49.93 -39.68 40.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 111.015 -178.841 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -53.62 -46.48 70.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.263 -179.003 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -45.07 19.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 -177.602 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -69.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -178.266 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . 0.424 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.5 m-85 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.99 -177.572 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.429 -0.212 . . . . 0.0 110.429 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.4 mppt? -61.65 -38.47 87.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -59.04 -43.88 91.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.191 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 56.2 mm-40 -56.62 -26.71 56.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 110.293 -178.294 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 47.3 mm -78.71 -32.55 16.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -178.878 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 57.1 mt -59.32 -48.9 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 178.14 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 mt-10 -65.39 -14.05 60.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.52 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.762 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.5 t -68.49 -25.51 31.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.34 5.4 34.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 -179.563 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.25 -29.4 12.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.149 . . . . 0.0 109.358 -179.107 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.68 170.62 8.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 111.026 -179.216 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.98 166.76 21.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.02 -178.199 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 74.1 t -60.9 -46.38 96.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.549 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.0 mtt -58.08 -46.74 84.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 111.049 179.394 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 18.6 t70 -58.84 -34.91 72.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.3 t -76.58 -31.17 19.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -176.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.4 t -62.67 -40.49 88.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 178.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 56.6 mm-40 -64.21 -49.19 72.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.353 179.61 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 16.0 tp -55.28 -63.88 1.02 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 178.099 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 25.3 mm -47.44 -40.55 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -178.429 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -66.43 -40.08 89.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.977 -177.007 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.21 -56.17 21.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 179.699 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.0 mtp -53.44 -46.01 69.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.044 179.419 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -46.77 -48.61 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.356 -178.809 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -77.93 -46.83 20.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.328 -177.337 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -52.44 -66.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -178.661 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' PHE . . . . . 0.414 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 93.2 m-85 -74.35 -2.46 25.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.961 -178.917 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 178.192 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 22.8 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.425 -0.213 . . . . 0.0 110.425 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -61.22 -38.75 87.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 177.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -57.57 -42.66 83.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -178.437 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 28.4 mm-40 -57.52 -27.33 62.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -178.512 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.1 mm -79.32 -29.3 13.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.291 -178.402 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 44.0 mm -60.7 -48.85 86.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 179.189 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 52.6 mt-10 -74.43 -11.34 60.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 1.167 . . . . 0.0 110.304 -178.409 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.4 38.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -178.196 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 11' ' ' VAL . . . . . 0.414 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 42.5 t -71.95 -28.23 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.128 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.67 4.83 23.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.259 -179.707 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -25.42 16.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.538 1.149 . . . . 0.0 109.296 -179.092 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.19 170.22 9.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -178.88 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.04 159.91 26.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.677 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 69.8 t -53.56 -46.53 60.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 32.7 mtt -57.89 -47.01 84.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 -179.745 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -58.73 -34.88 71.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.204 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.6 t -77.01 -31.53 18.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -177.031 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.4 t -64.08 -44.13 97.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.059 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -60.88 -46.82 89.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 178.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 27.4 tp -56.27 -65.59 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.319 179.004 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 26.8 mm -46.25 -42.97 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -178.44 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.28 -39.3 94.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 -178.405 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.83 -65.35 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.379 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 56.1 mtt -48.53 -41.21 29.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.005 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -49.45 -44.21 45.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.792 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -80.71 -48.25 12.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -177.27 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 2.1 tpmt? -53.93 -64.84 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -178.345 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 80.1 m-85 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 111.039 -179.064 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 32.1 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.044 -0.354 . . . . 0.0 110.044 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -104.5 59.88 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.521 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 35.2 p -82.86 158.75 22.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.378 179.802 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -44.05 76.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -60.15 -44.15 95.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -178.442 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -53.36 -29.39 34.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -178.703 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 41.1 mm -77.94 -34.58 19.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -178.313 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 54.9 mt -57.32 -47.36 84.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -65.18 -17.33 64.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.35 -178.226 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -41.35 51.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 -179.532 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.488 HG12 ' CZ ' ' B' ' 30' ' ' PHE . 24.3 t -69.34 -28.6 39.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.31 11.38 16.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.243 -178.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.46 -30.06 11.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -178.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.3 mpp? -103.31 171.8 7.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.395 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.65 162.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 -179.434 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.9 t -56.57 -45.69 82.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.257 -178.355 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.42 -45.51 80.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -178.411 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -61.68 -27.08 68.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 49.0 t -82.71 -27.93 8.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -177.153 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.3 t -67.09 -39.19 82.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -67.03 -47.23 72.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tp -53.75 -61.06 2.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 178.224 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -56.57 -38.36 56.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 109.334 -176.914 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -60.21 -41.84 93.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 -178.397 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.2 -55.19 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.437 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 48.7 mtt -54.89 -43.59 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.642 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -49.45 -49.19 46.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 -179.408 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -75.76 -48.83 20.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -177.866 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -52.22 -67.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -178.296 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.411 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 97.2 m-85 -74.43 -1.93 23.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -178.427 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.68 51.08 8.22 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.533 1.145 . . . . 0.0 110.949 178.552 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 98.4 t -125.42 67.34 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 177.382 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 85.8 p -116.3 72.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.213 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -140.85 66.26 1.38 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.496 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -165.57 74.94 0.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.292 179.051 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 52.73 59.68 4.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.981 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.981 -0.377 . . . . 0.0 109.981 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 14.0 mt -99.05 59.3 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -178.792 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 28.4 p -87.23 158.45 19.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.41 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.36 -46.11 76.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.44 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -59.23 -43.27 92.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -178.095 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 -57.03 -27.39 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -178.176 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 15.6 mt -80.59 -29.14 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.19 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 46.0 mm -60.09 -48.84 86.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -66.52 -17.88 65.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.07 59.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -178.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.411 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 31.7 t -78.56 -17.63 13.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 -179.707 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.86 6.8 46.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 179.51 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.66 -26.7 13.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.328 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.0 mtm -90.24 170.1 10.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 111.0 -179.567 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.47 161.17 28.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 -178.618 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 60.5 t -59.45 -43.85 91.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -177.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.7 mmt -60.04 -46.77 88.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.976 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -59.08 -32.33 69.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.638 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 89.7 t -77.7 -34.29 19.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.347 -177.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.9 t -61.43 -47.22 94.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 178.905 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -60.95 -44.78 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.472 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.9 tt -56.16 -64.77 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.817 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.9 mm -47.26 -45.01 8.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -62.42 -37.12 84.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.984 -177.752 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.41 -66.84 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 -179.907 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -50.04 -40.01 43.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 0.0 111.017 -179.591 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -50.31 -45.39 54.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 -179.193 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -80.08 -48.52 13.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -178.374 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.3 -67.09 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.326 -178.637 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.488 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 54.6 m-85 -74.53 -4.36 36.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.142 . . . . 0.0 110.976 -178.436 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.61 51.01 8.16 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.981 179.877 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 8.9 p -92.25 48.78 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.307 179.745 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 19.2 p -102.0 103.39 14.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.968 -178.788 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -117.65 63.43 0.74 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 179.643 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 51.59 81.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.096 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.15 69.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 178.676 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.019 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.3 mt -101.88 59.01 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 23.8 p -80.07 159.05 26.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 110.384 179.831 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.54 -43.94 76.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.808 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -59.36 -47.07 86.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -178.808 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 -55.53 -26.41 42.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.256 -177.856 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.0 mm -79.26 -31.76 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 -178.414 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 42.3 mm -58.15 -50.36 78.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.711 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.37 -16.94 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 110.286 -179.583 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.62 -43.05 39.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.281 -178.755 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.425 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 18.9 t -72.34 -19.34 19.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.068 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.45 12.22 25.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 178.61 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.99 -29.05 9.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.775 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.82 173.31 7.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 -179.256 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.57 166.5 23.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 178.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.7 t -65.24 -44.69 95.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.784 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -58.74 -46.79 86.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.978 -179.658 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -57.39 -37.16 72.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 61.4 t -76.16 -32.3 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -177.374 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 8.9 t -62.11 -46.09 97.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 178.759 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -57.0 -44.04 82.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.273 178.761 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.1 tt -56.28 -67.41 0.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 178.667 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.9 mm -47.81 -38.56 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 -177.714 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -67.78 -39.57 84.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.001 -177.425 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.1 -63.56 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 -178.723 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -49.52 -43.5 45.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 111.0 -179.397 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -49.52 -47.82 48.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.3 -178.882 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -79.09 -50.83 10.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.299 -177.418 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -65.19 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -178.151 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.487 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 63.8 m-85 -73.76 -6.27 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 -178.562 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.94 57.88 10.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.602 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 48.0 t -135.82 73.85 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 0.761 . . . . 0.0 109.289 179.185 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 87.3 p -121.35 70.76 0.94 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.984 -179.665 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 178.32 94.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.501 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -164.87 75.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.779 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.22 130.77 3.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.12 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.163 . . . . 0.0 109.32 179.986 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 14.8 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.3 mt -101.55 59.01 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 179.826 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 35.0 p -80.11 158.6 26.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.432 -179.539 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -42.51 76.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 179.797 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 44.0 m-20 -61.11 -40.3 93.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -177.383 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -58.83 -27.03 64.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -178.523 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 28.9 mm -79.37 -32.56 14.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -179.281 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 15.9 mm -58.6 -49.29 83.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.522 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -69.9 -15.28 63.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 110.308 -178.473 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.48 -45.69 24.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.487 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 23.6 t -72.93 -16.6 17.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.323 -178.203 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.1 -9.57 50.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.33 179.031 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.99 -27.09 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 109.335 -178.425 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.8 mtp -84.61 169.56 14.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.4 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.43 162.19 24.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.016 -179.924 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 87.8 t -61.23 -46.25 96.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.586 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 9.9 mtp -61.07 -47.25 87.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.99 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 t70 -56.5 -32.81 65.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -178.852 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.3 t -78.33 -42.53 26.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 -178.295 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.3 t -55.06 -45.12 76.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.658 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 29.2 mm-40 -59.8 -49.53 77.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.2 tp -53.84 -64.36 0.85 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.273 179.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.5 mm -47.97 -48.32 12.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 -178.308 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.8 m -57.49 -39.12 75.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.965 -176.322 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.74 -60.14 4.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 -179.279 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 47.8 mtt -52.93 -44.05 66.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 -179.874 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -50.82 -45.18 59.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.242 -177.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 tt0 -81.05 -41.82 22.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -177.064 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -59.05 -65.17 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -177.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.425 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 94.3 m-85 -74.99 -3.3 31.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.057 -179.839 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.73 54.73 8.81 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.499 1.125 . . . . 0.0 111.06 179.427 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 11.9 p -114.89 60.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 0.777 . . . . 0.0 109.297 179.442 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 25.8 p -152.82 160.75 43.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.982 -179.683 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 62.06 93.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.353 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.7 78.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 -179.832 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.99 144.41 0.45 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.261 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.915 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 95.3 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -104.52 60.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.336 179.769 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.0 p -95.62 159.05 15.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 110.395 -179.664 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -45.54 80.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -179.21 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -59.88 -44.48 94.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -178.502 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 16.9 mm-40 -56.67 -27.32 58.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 -178.176 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 96.4 mt -77.72 -33.73 19.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.323 -178.358 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 57.5 mt -56.44 -47.82 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.284 178.701 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 62.6 mt-10 -64.2 -16.31 61.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 -178.519 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.34 -44.67 28.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.328 179.776 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.456 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 42.7 t -64.6 -27.79 43.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.837 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.87 5.86 20.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -178.656 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.15 -28.7 13.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.335 -179.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -102.29 171.07 7.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.005 -178.279 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.26 166.49 21.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -178.341 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 78.1 t -57.35 -43.65 82.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.525 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.47 -45.65 76.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.908 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.4 t0 -56.35 -33.93 66.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 -179.878 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.8 t -77.33 -35.12 21.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -61.02 -48.81 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -60.2 -49.34 78.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.33 -179.57 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.0 tp -53.98 -64.12 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.8 mm -47.21 -49.79 7.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.44 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.0 -38.21 72.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -176.916 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.38 -57.04 14.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.633 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 41.9 mtt -52.16 -45.45 65.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 111.004 -179.428 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -48.56 -45.1 37.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -79.62 -44.8 20.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.309 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -55.52 -65.7 0.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -178.116 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.3 m-85 -74.28 -5.0 39.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 111.048 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 51.19 61.35 6.29 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.461 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 79.6 t -126.46 65.14 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 0.786 . . . . 0.0 109.337 178.822 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 94.8 p -116.58 103.96 10.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.018 178.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -176.2 94.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -179.818 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.23 93.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.273 -179.897 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.87 151.44 0.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 178.222 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.185 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 9.4 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 13.3 mt -99.94 58.52 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.584 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 31.2 p -74.83 162.26 28.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.705 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -38.14 86.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -58.95 -45.35 90.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.077 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 9.4 mm100 -53.26 -29.55 33.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.168 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 12.3 mm -77.96 -32.16 17.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -178.601 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 49.8 mm -59.42 -50.49 79.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.02 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.07 -16.9 64.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -178.357 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.12 -39.8 60.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.515 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.0 t -70.44 -24.91 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.166 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.16 9.21 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.464 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.27 -27.12 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 179.554 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -93.61 170.1 9.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.298 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.93 161.26 27.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.983 -179.244 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.93 -46.24 83.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -46.54 88.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.715 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -57.06 -33.49 67.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 48.6 t -79.36 -31.71 14.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -177.198 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.1 t -64.08 -41.68 93.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 178.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -65.87 -45.78 80.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.376 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 11.4 tp -54.95 -63.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 29.8 mm -48.86 -48.81 15.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.257 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.3 m -57.99 -38.26 75.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -177.77 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.11 -66.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.262 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.7 mtt -50.24 -40.97 49.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.95 -178.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mm-40 -49.62 -44.81 47.58 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -82.56 -47.91 11.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.31 -177.853 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 tptm -51.02 -65.83 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -178.29 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.456 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 78.5 m-85 -74.36 -6.58 48.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -178.318 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.22 55.52 6.59 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 179.697 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 9.8 p -100.74 54.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 0.0 109.326 -178.858 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -146.59 128.98 15.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.984 -179.577 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 51.78 84.13 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -178.568 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -171.02 103.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.804 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.47 126.43 2.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.312 179.395 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.897 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 75.4 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.0 mt -102.69 59.7 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.343 179.48 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 29.2 p -88.72 159.07 17.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.433 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.7 mtmt -54.91 -46.17 74.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.2 m-20 -59.16 -46.7 87.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -177.266 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 32.1 mm-40 -52.19 -27.25 13.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -178.535 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 96.1 mt -82.74 -31.82 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -177.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 28.6 mm -61.32 -46.18 97.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 109.258 179.857 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -64.27 -17.36 63.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.27 -179.628 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -42.85 37.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -177.535 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.446 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 40.5 t -70.0 -23.71 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.714 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.46 13.17 18.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.88 -25.68 10.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.63 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -91.68 170.42 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 -177.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.82 159.93 29.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.323 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -55.25 -44.45 75.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.214 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 30.4 mtt -60.4 -48.44 81.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 111.014 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -61.63 -26.76 68.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -178.121 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -79.66 -44.08 23.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -178.566 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -55.24 -39.47 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -68.9 -44.7 72.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 179.591 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 11.6 tp -53.91 -63.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.266 179.375 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -51.88 -42.95 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 0.0 109.336 -178.646 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -59.34 -38.78 81.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 -177.302 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.52 -66.15 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.243 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 43.7 mtt -48.24 -40.02 23.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 -178.249 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -51.6 -48.65 63.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.337 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -80.21 -45.88 17.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.319 -178.088 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.7 tptm -49.48 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.31 -178.563 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -75.16 -5.36 43.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.949 -179.398 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 47.75 57.25 7.78 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.116 . . . . 0.0 110.967 178.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 40.0 t -124.31 66.0 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 0.748 . . . . 0.0 109.285 178.088 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 59.7 p -108.16 144.61 35.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 179.222 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 70.94 98.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.431 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.96 85.17 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.34 -179.85 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -44.64 160.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.04 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.615 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 67.6 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 mt -101.75 59.3 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.634 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 33.0 p -82.54 158.47 23.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.446 179.855 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 30.6 mtmt -54.4 -46.7 73.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.898 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -57.55 -45.1 85.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.695 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 13.6 mm-40 -51.32 -27.84 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 2.1 mp -83.89 -32.36 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.133 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 33.7 mm -60.04 -44.39 94.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.501 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.32 -16.4 59.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -178.796 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.12 -37.88 53.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 -178.808 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -76.62 -23.95 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.39 15.69 8.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.331 179.738 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.22 -24.04 12.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.336 -179.367 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.5 mpp? -101.2 174.55 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.975 -179.13 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.32 159.86 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.969 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.4 t -53.76 -45.17 61.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.014 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -45.43 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.395 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -65.51 -24.89 67.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.259 -177.656 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 71.5 t -84.07 -29.66 7.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -178.513 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 19.2 t -65.78 -46.93 87.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 179.397 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -64.88 -43.82 91.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.774 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.4 tp -56.88 -61.43 2.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.061 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -56.41 -34.86 41.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -176.609 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 4.4 m -64.54 -42.48 95.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.028 -178.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.09 -61.19 2.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.806 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 43.5 mtt -51.35 -44.11 61.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 111.026 -179.024 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -49.38 -46.22 46.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.23 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.69 -51.17 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -178.4 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tppt? -49.72 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -177.908 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.446 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 97.1 m-85 -74.92 -4.33 37.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -178.081 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.58 53.49 9.82 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 179.681 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 9.9 p -108.33 55.89 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.305 178.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 5.9 t -133.08 81.57 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.991 -179.351 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -173.48 72.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 47.26 71.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.291 -179.506 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.98 141.78 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 179.387 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.956 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 5.3 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.0 mt -101.17 58.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 179.552 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 19.4 p -79.92 159.85 26.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.404 179.797 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -55.6 -46.91 77.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -61.2 -41.41 96.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -177.699 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.4 mm-40 -56.88 -25.12 56.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -177.448 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.3 mt -83.34 -32.67 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 55.4 mt -61.23 -51.71 69.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.409 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.65 -19.19 65.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -178.201 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.89 -39.38 61.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.695 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.1 t -67.12 -28.92 44.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.501 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.82 6.37 28.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.748 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.29 -29.24 12.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 -179.386 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -100.63 172.78 6.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 110.974 -178.701 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 165.64 23.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.012 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 65.1 t -61.4 -45.36 98.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.51 -46.18 77.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -179.815 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -58.8 -34.18 71.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -179.224 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 79.6 t -80.34 -29.69 12.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -176.883 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -64.69 -45.48 95.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.378 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -61.97 -47.17 86.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.324 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 13.8 tp -54.7 -63.94 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.049 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 9.7 mm -49.48 -40.48 14.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.45 -38.95 91.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.009 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.33 -62.86 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.288 -179.159 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 90.7 mtp -49.53 -41.03 40.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 -179.097 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -50.08 -51.67 40.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.301 -178.572 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -77.75 -48.42 16.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -178.103 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.61 -68.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -177.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -74.11 -11.17 60.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 -176.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 38.47 34.06 0.22 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 178.872 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.437 ' O ' ' CG1' ' A' ' 32' ' ' VAL . 46.0 t -133.11 64.42 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.52 0.776 . . . . 0.0 109.308 179.747 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 1.3 m -145.5 151.75 38.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 179.32 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -175.45 70.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.169 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -159.76 109.49 1.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 -179.123 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.52 144.94 0.31 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 178.624 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -178.76 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 25.5 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 16.2 mt -97.64 57.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 -179.842 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 20.5 p -76.6 159.66 30.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.404 179.879 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -45.71 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.891 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 33.6 m-20 -58.73 -43.69 90.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.313 -179.436 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -58.64 -25.61 62.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 -178.749 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 7.6 mm -80.81 -28.65 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.088 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 19.1 mm -60.68 -44.07 96.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 178.746 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -76.23 -14.74 60.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.257 -179.158 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.55 -37.52 50.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -177.725 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 45.8 t -75.79 -29.63 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 179.82 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -80.93 2.35 27.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.41 -26.45 15.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 109.34 179.541 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 60.1 mtt -96.86 169.48 9.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -178.169 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.63 160.97 27.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.993 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 48.0 t -56.54 -44.9 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.303 -179.171 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 20.4 mmm -56.67 -47.42 79.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.011 -178.719 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -57.83 -31.88 67.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 -178.863 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 62.1 t -77.48 -39.46 27.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -177.303 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 18.7 t -59.18 -46.21 92.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.318 178.322 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -64.19 -44.68 91.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.112 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 10.1 tt -54.95 -65.02 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.342 179.749 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 54.5 mt -46.37 -53.72 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.098 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.2 m -55.62 -36.53 67.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 -177.089 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.0 -62.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -177.265 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 62.6 mtt -49.57 -41.7 42.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -177.182 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -49.52 -43.61 45.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.311 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -79.81 -49.79 11.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 110.345 -179.01 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.1 tptp -51.61 -63.73 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -178.19 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 76.3 m-85 -73.08 -9.01 58.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.029 -178.248 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 43.07 52.44 5.81 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.524 1.14 . . . . 0.0 110.925 178.243 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 83.0 t -120.58 67.27 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.575 0.809 . . . . 0.0 109.349 177.001 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 23.1 m -140.65 63.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.999 -179.918 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -175.12 59.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.749 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 42.22 87.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 -179.704 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 45.5 89.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.866 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -179.9 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 14.6 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 6.7 mt -107.93 61.45 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.422 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.1 p -82.9 159.3 22.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -56.26 -46.1 79.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.7 -45.48 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.047 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -53.04 -28.97 27.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.338 -178.744 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 36.5 mt -80.72 -33.02 13.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -178.332 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 49.7 mm -59.26 -45.14 93.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 178.108 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 36.7 mt-10 -69.25 -15.7 63.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 110.313 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.26 39.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 -178.834 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.419 HG13 ' CZ ' ' B' ' 30' ' ' PHE . 40.2 t -71.88 -23.35 22.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.34 179.841 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.54 9.24 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.273 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.41 -28.34 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.27 -179.099 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.2 mtt -97.11 169.82 9.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 -177.466 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.2 164.3 26.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.028 -178.792 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.7 t -55.63 -43.86 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.08 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -52.06 -45.66 64.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.982 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -61.4 -32.16 72.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 -178.494 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 63.6 t -78.43 -29.94 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 -177.54 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 23.3 t -69.7 -50.03 53.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.645 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mm-40 -61.15 -46.63 89.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.767 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.3 tp -56.05 -64.16 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 -179.845 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 25.8 mm -51.0 -40.07 20.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -177.76 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -62.12 -39.8 93.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.998 -177.472 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -62.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.237 -178.65 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 47.1 mtt -51.21 -43.53 61.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -178.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -49.63 -48.05 49.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.302 -178.884 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 tt0 -78.65 -51.35 9.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.0 tttp -49.17 -67.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -178.319 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.416 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 83.7 m-85 -74.3 -7.31 52.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.982 -177.403 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.7 41.8 13.62 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.536 1.147 . . . . 0.0 110.979 179.105 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 98.9 t -125.19 67.55 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.493 0.761 . . . . 0.0 109.317 177.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 79.9 p -101.53 54.42 0.82 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.939 179.764 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 177.82 96.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.776 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.49 74.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.926 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.82 148.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.702 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 90.5 p . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 7.0 mt -106.94 61.01 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.891 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p -83.53 159.81 21.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.384 179.733 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.2 mtmp? -54.71 -45.35 74.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.503 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -58.52 -49.06 78.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 -177.564 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -52.19 -26.42 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.29 -178.123 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 8.0 mm -81.59 -33.34 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 -178.168 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.6 mm -59.3 -45.59 93.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.396 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -68.5 -15.59 63.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 -178.829 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.3 -42.23 55.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -178.334 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.416 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 15.2 t -73.48 -21.23 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -179.589 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.61 12.67 16.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 179.149 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.28 -27.65 9.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 -179.745 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -97.8 170.68 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -178.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.6 166.18 22.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.968 -179.27 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 94.0 t -62.62 -45.36 99.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 -178.918 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.78 -46.78 89.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.976 -179.509 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -62.51 -30.88 71.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -178.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 23.8 t -78.23 -32.49 17.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -178.197 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.6 t -60.31 -46.12 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.543 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -59.67 -48.96 79.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -54.05 -65.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 178.815 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 65.1 mt -48.41 -44.81 13.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -178.395 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -57.05 -39.06 74.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 -176.888 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.19 -60.36 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 179.552 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 41.9 mtt -51.67 -43.6 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.972 -179.671 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -50.83 -46.13 59.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.344 -178.823 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.18 -49.48 15.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -178.055 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -53.4 -68.26 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 -177.463 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.419 ' CZ ' HG13 ' A' ' 11' ' ' VAL . 97.1 m-85 -74.93 -2.54 27.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.968 -177.424 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.41 55.86 7.57 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 178.317 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 9.2 p -107.56 54.07 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.535 0.785 . . . . 0.0 109.315 179.875 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 64.2 p -101.01 110.54 22.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.974 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 61.87 76.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.459 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 44.08 83.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 -179.429 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.29 176.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.906 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.5 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.021 -0.363 . . . . 0.0 110.021 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.9 mt -102.28 59.37 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 179.553 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.1 p -74.05 161.0 30.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.091 . . . . 0.0 110.406 179.812 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.7 mtmp? -58.94 -39.25 81.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.311 178.133 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 38.5 m-20 -60.85 -47.72 85.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -176.745 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -49.53 -29.89 7.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.285 -178.341 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.1 mm -80.26 -35.12 15.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -178.113 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.0 mm -60.88 -47.86 91.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.643 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.6 mm-40 -67.95 -15.35 63.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.295 -178.695 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.14 -38.56 56.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.159 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.411 HG13 ' CZ ' ' B' ' 30' ' ' PHE . 23.1 t -76.21 -24.34 16.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -178.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.69 1.11 47.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 179.158 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.48 -25.61 12.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.662 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 6.9 mtt -93.95 169.2 10.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -178.134 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.42 163.91 21.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.032 -179.408 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.6 t -57.04 -44.34 82.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.467 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.91 -45.09 78.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.537 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -61.87 -26.87 68.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -178.517 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -83.83 -29.16 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 -178.626 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 39.6 t -69.73 -43.27 80.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 178.914 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -64.14 -49.42 72.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 110.327 179.449 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.9 tp -55.59 -59.71 4.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 178.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 6.6 mm -51.59 -38.5 21.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.243 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -67.26 -38.36 84.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.999 -177.837 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -62.7 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 178.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 91.0 mtp -49.68 -40.62 40.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 111.039 -179.252 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 -50.87 -52.38 42.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.265 -178.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -76.04 -47.36 25.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.275 -177.427 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.1 tptp -51.12 -69.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.418 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 92.9 m-85 -75.06 0.07 17.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.949 -178.404 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.48 51.83 7.65 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 110.992 179.582 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 11.1 p -119.96 61.36 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 109.315 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 69.6 p -123.03 59.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.012 179.925 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 178.86 66.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 109.308 179.741 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.43 73.97 0.16 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 -179.923 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.63 124.65 2.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 178.365 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 -179.424 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 78.9 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.036 -0.357 . . . . 0.0 110.036 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 12.1 mt -99.18 57.62 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 18.4 p -77.67 159.72 28.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.562 1.163 . . . . 0.0 110.399 179.483 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mtmp? -56.19 -45.81 79.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.634 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -59.92 -48.32 82.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.258 -177.81 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -50.48 -31.47 15.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 -178.683 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 59.1 mt -77.68 -32.15 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -177.054 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.0 mm -57.05 -45.05 83.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.639 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -72.65 -11.8 60.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.323 -178.541 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.76 -42.28 41.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -178.198 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.418 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 38.4 t -71.06 -29.87 38.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.63 3.18 33.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.673 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.24 -26.44 13.33 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 46.4 mtt -97.69 168.6 10.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 111.015 -178.781 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.8 159.02 32.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.949 -178.764 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 90.7 t -56.69 -45.75 82.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.61 -45.61 85.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 110.998 -178.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -58.57 -27.95 65.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 75.2 t -80.89 -29.03 11.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -177.592 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 79.6 t -69.63 -33.98 59.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 177.697 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.73 -47.77 51.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.177 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 10.2 tp -52.76 -60.07 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 177.505 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 66.6 mt -51.01 -45.68 29.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 109.346 -178.673 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -59.4 -38.4 80.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.993 -176.787 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.4 -61.26 2.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.304 -179.037 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 28.6 mtt -51.87 -44.07 63.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.565 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -50.22 -43.8 52.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -78.57 -49.83 12.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -177.091 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 25.8 tptt -55.35 -65.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -177.708 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.411 ' CZ ' HG13 ' A' ' 11' ' ' VAL . 98.7 m-85 -76.28 0.32 19.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -177.743 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.74 52.41 9.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.989 179.241 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 8.7 p -114.34 52.41 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 0.759 . . . . 0.0 109.337 179.093 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 96.4 p -106.81 130.64 54.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.002 -178.762 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 60.45 91.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 -179.884 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.67 90.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -179.803 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 52.02 73.89 0.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.701 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 69.5 m . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.9 mt -101.53 59.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.406 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.4 p -83.96 159.4 21.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 24.5 mtmm -57.42 -45.76 84.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.487 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 64.4 m-20 -59.42 -43.48 93.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -178.471 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.2 mm-40 -54.46 -30.18 52.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 -178.181 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 49.0 mm -76.67 -34.03 22.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 -178.364 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 29.3 mt -58.96 -48.37 86.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 178.698 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -71.68 -15.16 62.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.56 1.163 . . . . 0.0 110.309 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.62 -38.6 47.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.272 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -80.92 -18.88 11.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 109.334 -179.364 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.93 12.02 12.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -178.942 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.85 -24.87 13.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -178.873 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.73 171.44 8.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.996 -179.396 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.69 159.52 34.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 110.013 -179.06 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.5 t -56.69 -45.8 82.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -58.5 -46.01 87.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.991 179.203 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -62.01 -25.96 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 26.8 t -81.45 -35.35 13.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -178.87 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.5 t -64.04 -44.41 97.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.287 179.529 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -61.66 -45.82 92.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 178.55 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 7.2 tt -54.26 -66.06 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.253 178.602 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 62.3 mt -48.65 -41.33 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.349 -177.907 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -64.32 -38.12 89.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.988 -176.915 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.51 -66.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 -179.528 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -48.97 -38.04 21.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 111.007 -178.168 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -51.87 -45.2 64.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 -179.9 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 29.1 tt0 -80.57 -48.91 12.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.327 -177.815 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 18.0 tptt -51.31 -67.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -178.48 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.8 m-85 -74.24 -4.96 39.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 111.03 -178.114 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.82 50.52 8.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 178.859 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 82.0 t -126.01 68.39 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 109.272 178.02 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 34.6 t -95.72 95.52 8.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.046 178.589 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -172.25 92.59 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -178.563 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -162.65 96.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 -179.285 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.57 175.36 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.485 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.353 179.79 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 73.5 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.5 mt -101.92 60.19 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -178.246 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' THR . . . . . 0.4 ' OG1' ' NE2' ' B' ' 6' ' ' GLN . 77.9 p -95.92 158.68 15.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.396 179.044 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -60.79 -43.59 97.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -178.616 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.0 m-20 -57.1 -45.87 83.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 -177.537 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . 0.4 ' NE2' ' OG1' ' B' ' 3' ' ' THR . 1.5 mp0 -52.56 -28.45 20.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -177.754 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 11.3 mm -78.08 -36.14 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.139 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 64.8 mt -57.15 -42.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.823 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 64.3 mm-40 -71.33 -21.81 62.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.299 -179.612 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -39.96 54.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.626 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -69.38 -22.53 25.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.322 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.53 11.3 22.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.749 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.64 -25.06 13.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.281 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.32 170.94 8.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 111.017 -179.02 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.67 160.54 32.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.019 -178.154 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -58.04 -46.25 88.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.289 -178.862 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 6.4 mmt -60.39 -45.99 91.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.978 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -60.32 -30.27 69.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -178.787 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 t -78.8 -39.1 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 -178.296 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 40.7 t -59.21 -50.76 78.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 178.503 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.5 mt-10 -58.07 -46.32 85.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.137 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 3.0 tm? -55.3 -67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.505 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.7 mm -45.0 -49.73 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.3 -178.829 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.15 -39.18 71.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -177.778 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.71 -65.04 0.75 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 109.291 -179.199 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 86.4 mtp -50.08 -41.5 48.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.039 -179.269 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mm-40 -49.33 -45.0 44.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -178.875 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.59 -46.21 17.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 23.1 tptp -54.2 -65.18 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -177.844 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 81.9 m-85 -73.45 -6.31 45.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 -178.422 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.41 55.58 7.77 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.007 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 92.8 t -118.7 65.29 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 177.673 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 50.0 m -90.78 85.37 6.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.977 179.762 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -164.78 89.49 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 -179.606 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.35 101.66 1.72 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.33 -179.619 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 64.28 134.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.254 -179.326 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.909 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 23.3 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.1 mt -104.48 60.79 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 179.579 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.4 p -90.74 160.37 15.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 110.417 -179.693 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.61 -41.45 90.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -178.599 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -61.78 -46.58 88.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -177.897 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -28.29 50.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 74.4 mt -76.89 -33.47 21.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -177.889 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.3 mm -57.95 -50.08 79.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 -67.06 -14.26 62.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 -178.728 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -41.95 49.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.211 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 33.0 t -68.97 -29.03 41.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.405 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.16 0.76 43.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.09 -24.63 14.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.118 . . . . 0.0 109.239 -179.603 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -92.76 168.95 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.043 -178.246 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.52 159.56 26.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -178.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 92.6 t -56.28 -41.15 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.14 -46.48 85.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.959 -179.69 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -63.15 -29.02 70.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -178.154 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -78.88 -31.11 14.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 -178.436 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 15.5 t -68.66 -55.09 17.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.16 . . . . 0.0 109.249 178.616 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -55.43 -45.01 76.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 179.293 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -55.29 -67.87 0.24 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.249 -179.872 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 24.7 mm -47.63 -43.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -178.334 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -59.63 -39.31 83.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.059 -178.484 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -65.24 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 179.763 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 87.1 mtp -47.93 -38.91 17.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.124 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.8 mt-10 -49.85 -47.38 51.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.323 -179.521 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 27.3 tt0 -77.06 -48.42 17.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 110.282 -178.353 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -52.73 -66.33 0.4 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -178.005 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 87.3 m-85 -74.6 -4.17 35.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.969 -178.278 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.82 52.49 9.54 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.243 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 9.7 p -109.86 57.62 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.557 0.798 . . . . 0.0 109.278 179.389 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.3 t -139.01 81.13 1.83 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.009 -179.566 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.24 88.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -178.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 43.17 72.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.168 . . . . 0.0 109.308 -178.091 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.75 153.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.244 179.217 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.739 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 51.0 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 mt -104.18 59.16 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.304 178.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 32.3 p -83.19 159.21 22.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 110.405 -179.032 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -62.64 -43.01 99.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.27 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -58.11 -40.95 82.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 -56.08 -27.07 52.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -178.879 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 42.9 mm -80.02 -33.15 14.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -179.186 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.4 mt -59.73 -47.82 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.524 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -71.65 -14.99 62.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -177.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.71 -33.55 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.263 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -81.62 -23.78 10.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.347 -179.142 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -87.29 6.19 34.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.27 -28.89 13.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.34 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 49.0 mtt -97.92 168.66 10.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -177.822 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.73 159.69 30.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.122 . . . . 0.0 109.989 179.66 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -56.93 -46.5 83.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 -179.307 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmt -57.53 -46.67 83.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 111.049 -179.695 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -65.62 -27.52 68.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.334 -177.692 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.2 t -78.23 -30.87 15.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -178.615 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.2 t -63.7 -47.63 90.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -57.68 -48.18 80.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.332 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.7 tp -55.01 -64.84 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.297 178.803 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 33.5 mm -52.89 -35.51 22.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -176.479 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -64.1 -40.44 96.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.987 -176.807 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.46 -57.0 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.432 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 42.8 mtt -53.3 -45.67 69.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 179.661 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -48.25 -45.3 34.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 110.263 -179.134 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.42 -50.56 11.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -176.914 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 tttt -53.02 -67.18 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 -177.508 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 95.2 m-85 -75.47 -2.94 31.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.043 -177.463 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.39 57.75 9.95 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.518 1.136 . . . . 0.0 110.988 -179.877 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 38.7 t -128.62 68.42 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 0.0 109.323 177.807 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 87.6 p -98.22 128.97 44.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.993 -179.682 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -123.55 66.95 1.01 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -176.07 73.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.559 1.162 . . . . 0.0 109.301 -179.614 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.63 89.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.573 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 0.0 109.353 179.99 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.9 mt -101.51 59.21 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.434 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.9 p -88.66 159.15 17.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.362 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.44 -46.18 76.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.543 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -61.4 -41.01 96.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -177.415 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -57.22 -31.11 65.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -178.297 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 54.9 mt -74.83 -36.93 41.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.349 -178.853 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 59.4 mt -54.51 -48.94 69.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.232 179.331 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 -61.22 -21.02 63.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.343 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.66 -45.83 28.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.877 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.525 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 37.2 t -64.07 -25.96 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.77 -0.27 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -178.725 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -27.04 15.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.335 -177.918 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.58 170.39 9.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 -178.87 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.91 166.9 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.979 -179.791 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 61.9 t -62.36 -45.72 98.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mtt -59.17 -46.32 88.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 110.961 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.75 -36.04 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -178.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 60.6 t -77.23 -32.69 19.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -177.083 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.0 t -59.96 -39.82 81.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 mm-40 -66.13 -46.0 79.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 178.879 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.4 tp -54.22 -57.79 9.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 178.059 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 80.7 mt -57.08 -37.48 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 -177.601 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -66.4 -37.53 85.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 110.029 -177.359 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.96 -59.87 4.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.776 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 46.5 mtt -51.62 -43.94 62.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 -179.472 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -49.62 -46.42 49.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.271 -178.572 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -81.44 -43.6 18.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.298 -176.266 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.5 -65.7 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -177.915 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 96.9 m-85 -75.05 -5.01 41.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 -179.225 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.94 58.1 8.06 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 59.0 t -127.24 68.3 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 0.768 . . . . 0.0 109.271 178.138 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.49 138.66 34.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.961 179.453 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 54.77 82.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.269 -179.537 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -170.42 74.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.569 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 42.27 63.93 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.82 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.802 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.032 -0.358 . . . . 0.0 110.032 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.4 mt -100.29 58.49 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.7 p -84.38 158.85 20.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.125 . . . . 0.0 110.424 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.57 -45.2 92.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.731 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -56.25 -44.74 79.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 -179.592 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -54.97 -25.87 32.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 110.277 -178.346 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 10.6 mm -82.8 -28.68 8.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 -178.53 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.0 mm -60.29 -41.25 86.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 179.519 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mp0 -73.3 -13.77 61.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.318 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.03 -41.42 50.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.038 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.431 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 9.8 t -79.14 -17.45 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.438 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -94.05 5.36 51.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.27 179.185 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.37 -24.92 13.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.295 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 7.7 mtt -94.58 169.59 10.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.997 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.23 164.16 24.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.968 -179.177 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.7 t -60.58 -43.11 93.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -178.324 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.53 -46.18 77.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 178.768 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 12.9 t0 -66.97 -24.75 66.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 -178.116 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 91.6 t -78.82 -30.56 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.271 -178.383 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 15.9 t -67.24 -47.54 81.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 178.482 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.0 mt-10 -58.01 -51.25 70.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 36.3 tp -54.11 -64.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 -179.036 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -46.8 -48.27 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 -178.108 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.1 m -59.41 -38.07 79.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -177.416 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.4 -68.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -178.486 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 52.1 mtt -51.36 -37.74 49.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -178.893 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -52.87 -44.11 66.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -178.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -82.1 -46.28 14.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -178.76 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.08 -66.9 0.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -178.41 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.525 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 74.9 m-85 -74.1 -5.42 41.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 -178.671 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.85 52.63 9.46 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.797 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 12.4 p -106.09 54.19 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 0.764 . . . . 0.0 109.295 -179.11 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 24.9 t -100.97 73.82 1.57 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.021 -179.413 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.93 92.35 0.07 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -163.7 108.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 62.2 169.44 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.701 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 179.762 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.2 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.937 -0.394 . . . . 0.0 109.937 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.7 mt -105.67 60.84 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.432 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p -90.68 158.86 16.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 110.422 179.861 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmp? -54.38 -46.55 73.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.8 m-20 -57.84 -46.3 84.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -177.516 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 -53.98 -26.83 27.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -177.392 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.9 mm -80.53 -31.23 12.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -178.891 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -61.23 -51.69 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.306 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.72 -18.27 63.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.03 -41.74 49.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -178.175 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 29.5 t -70.1 -23.23 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.733 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.66 2.47 56.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.278 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.23 -27.39 14.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -94.15 172.29 8.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 111.002 -179.446 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.61 161.8 25.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 -179.311 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 59.8 t -62.66 -44.81 99.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.344 179.883 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.73 -46.16 89.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -61.51 -30.4 70.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.026 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 27.5 t -77.65 -35.11 21.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.323 -179.085 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.3 t -59.3 -46.68 92.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 178.431 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 mm-40 -59.84 -43.53 94.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.176 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.5 tt -56.22 -65.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 178.425 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 23.5 mm -47.02 -41.97 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -178.543 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.05 -38.05 89.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.996 -177.803 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.31 -64.74 0.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 179.135 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.8 mtt -50.11 -40.89 47.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -178.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -50.49 -43.76 55.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 0.0 110.324 -179.785 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -79.65 -45.38 19.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 0.0 110.293 -178.438 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.8 tptt -56.39 -65.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -178.396 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 79.6 m-85 -73.85 -1.39 19.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.997 -179.229 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.31 53.17 8.11 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.511 1.132 . . . . 0.0 111.037 179.439 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 10.8 p -120.52 60.37 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 179.36 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.2 p -103.9 127.82 51.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.76 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.49 91.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.174 . . . . 0.0 109.287 -179.412 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -161.78 98.16 1.08 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.36 148.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.008 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 109.334 -179.699 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 4.7 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.04 -0.356 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.2 mt -102.63 60.79 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.166 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 39.2 p -102.64 158.69 16.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.462 1.101 . . . . 0.0 110.377 -178.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -57.42 -44.64 84.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.739 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -57.96 -42.93 86.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.142 . . . . 0.0 109.326 -177.917 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.7 mm100 -56.43 -26.8 54.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 110.308 -178.29 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 8.8 mm -79.89 -31.79 13.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 -178.462 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 56.8 mt -58.87 -47.96 87.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.271 179.648 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -65.34 -18.1 65.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 -178.89 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.32 -46.25 28.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.822 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -65.01 -20.19 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -95.0 3.42 54.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.51 -27.96 13.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.41 171.49 7.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -177.689 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.24 161.05 27.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.019 -178.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.9 t -55.34 -44.81 77.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.502 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 25.0 mtt -57.11 -46.63 82.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 111.012 -179.39 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -58.19 -31.47 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.543 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 68.9 t -79.95 -32.27 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -177.757 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.5 t -64.43 -47.95 87.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 178.814 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -62.55 -42.73 99.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 178.733 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.82 -61.93 2.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.795 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.6 mm -53.3 -48.47 55.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -54.94 -39.9 69.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -176.869 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.35 -56.6 19.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -178.586 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 50.4 mtt -53.63 -45.41 70.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.831 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 16.8 mm-40 -47.44 -46.35 26.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -178.636 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -48.81 12.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -177.812 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 35.0 tptt -50.66 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -177.83 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 86.1 m-85 -74.42 -8.79 57.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -178.883 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 43.24 52.15 6.08 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 178.235 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 81.2 t -124.45 67.08 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.773 . . . . 0.0 109.284 177.533 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 35.0 t -88.36 82.37 7.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.981 179.272 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -177.96 95.76 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.318 -179.641 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -155.5 109.66 2.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.576 1.173 . . . . 0.0 109.298 179.779 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.81 123.01 2.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.293 179.102 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.417 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 8.4 t . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.969 -0.382 . . . . 0.0 109.969 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -104.8 61.75 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.279 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 38.7 p -95.32 159.1 15.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.414 -179.3 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mppt? -58.07 -44.61 87.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -178.824 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -59.28 -43.4 92.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -178.118 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 22.6 mm-40 -54.09 -28.98 42.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 -178.416 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 47.3 mm -77.21 -35.79 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.266 -178.881 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 56.4 mt -55.47 -47.57 78.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.709 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -67.79 -15.86 63.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -178.361 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.99 -35.06 59.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.8 t -80.79 -19.72 11.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.19 -2.42 58.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 179.22 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.69 -26.32 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -178.078 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 56.6 mtt -96.66 168.74 10.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.037 -178.279 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.41 165.43 23.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.937 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 76.8 t -61.75 -46.42 96.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.035 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.0 mmt -61.56 -45.83 92.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 111.025 -179.568 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -59.19 -31.91 69.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.859 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.7 t -78.21 -33.12 17.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.271 -177.492 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 17.5 t -59.94 -42.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.515 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -63.1 -47.55 82.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 110.294 178.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.1 tt -53.71 -64.1 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 179.559 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 52.0 mt -51.15 -41.74 24.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -178.405 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.5 m -62.77 -40.45 97.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.096 . . . . 0.0 110.044 -175.82 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -55.03 40.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.265 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 58.7 mtt -54.72 -46.66 74.25 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 110.964 179.56 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -47.86 -46.23 31.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -178.811 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -78.82 -46.14 19.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.261 -177.04 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 40.6 tptt -55.32 -65.87 0.51 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -178.196 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.419 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 93.2 m-85 -74.82 -2.14 25.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 -179.306 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.75 53.19 7.35 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 178.695 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 9.1 p -108.18 55.39 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.268 179.764 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 57.7 p -103.78 141.37 36.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.017 179.767 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -170.95 72.77 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.905 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -162.19 81.87 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.48 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.47 107.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 178.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 179.654 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 42.6 m . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.01 -0.367 . . . . 0.0 110.01 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -103.3 60.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 178.234 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 25.3 p -92.83 158.96 15.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.406 -179.266 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.1 -45.16 68.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.38 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 35.4 m-20 -59.16 -49.84 76.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -178.587 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -50.91 -28.99 10.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.33 -178.206 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 47.0 mm -77.88 -32.55 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -177.436 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 43.6 mm -57.66 -49.77 79.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -67.58 -14.46 62.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -178.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.28 -46.72 22.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -178.739 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.419 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 26.9 t -68.69 -18.85 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.288 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.76 7.9 41.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.277 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.16 -27.43 12.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.328 -179.535 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.09 169.59 10.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 111.023 -178.678 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.45 162.56 26.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.973 -179.849 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.2 t -58.67 -44.54 90.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.393 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mmt -56.9 -47.74 79.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.687 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.63 -26.54 68.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.328 -177.794 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -84.9 -29.33 6.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -178.044 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.3 t -68.48 -41.0 82.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 179.625 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -66.86 -45.19 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 179.04 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 7.8 tt -53.88 -62.29 1.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 109.326 178.389 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 50.6 mt -50.79 -45.81 28.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -178.618 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -59.73 -37.7 79.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -178.075 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.54 -62.86 1.55 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 -179.372 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 65.2 mtt -50.5 -42.16 54.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -49.86 -44.07 49.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -179.507 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -80.69 -47.91 13.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -177.596 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -53.85 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -177.856 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -73.56 -6.91 49.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -179.247 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 51.86 59.86 8.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.201 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -132.27 71.34 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 0.762 . . . . 0.0 109.31 177.866 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 50.6 m -104.94 84.97 2.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.995 -179.28 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 57.41 66.65 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 179.56 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 59.86 95.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.3 120.23 1.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 179.506 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.874 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 61.3 m . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.6 mt -101.73 59.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 179.492 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.6 p -86.14 159.13 19.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 110.394 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.3 mtmm -58.37 -46.98 85.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -59.81 -39.27 84.47 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -177.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 -58.06 -26.35 62.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.322 -177.725 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.4 mm -80.03 -35.2 15.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.28 179.758 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 52.5 mt -59.04 -51.59 70.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -178.629 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.17 -17.56 64.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -178.046 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.3 -37.11 57.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -178.375 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 41.2 t -72.48 -29.9 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 -179.78 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.92 -0.7 49.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.286 -179.505 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -94.38 -28.77 15.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 -179.271 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -99.16 170.63 8.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.032 -179.059 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 162.2 26.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.011 -179.912 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 70.7 t -59.59 -45.83 93.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.149 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -58.07 -46.65 85.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -61.49 -28.47 69.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.322 -178.736 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.3 t -80.13 -30.18 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.257 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 9.6 t -67.43 -35.44 73.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.142 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.0 mm-40 -66.0 -48.11 72.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 178.689 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.9 tp -55.08 -62.33 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 177.819 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 69.6 mt -48.0 -36.72 6.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 -178.019 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -71.68 -39.35 70.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.992 -177.744 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.31 -57.91 10.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' MET . . . . . 0.401 ' HG3' ' CD1' ' B' ' 8' ' ' ILE . 95.5 mtp -53.23 -46.22 69.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.63 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.8 mt-10 -47.73 -45.52 28.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -179.247 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -80.06 -46.29 16.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -176.43 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -56.67 -64.64 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.132 . . . . 0.0 109.268 -178.161 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.405 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 76.3 m-85 -73.47 -1.99 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.736 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.77 53.84 8.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.544 1.153 . . . . 0.0 111.028 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 55.7 t -129.61 65.76 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.478 0.752 . . . . 0.0 109.237 178.795 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 60.8 p -106.88 151.79 24.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 110.001 178.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 59.57 91.52 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.325 179.442 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.88 83.27 0.8 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.558 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.25 121.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.809 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.288 179.981 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 35.3 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.8 mt -101.05 59.09 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.249 179.501 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.5 p -80.02 158.83 26.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.419 -179.628 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . 0.402 ' O ' HG12 ' B' ' 8' ' ' ILE . 0.1 OUTLIER -55.4 -44.56 76.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 178.894 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -57.81 -43.45 85.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -176.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -28.43 65.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 -178.919 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 49.5 mt -78.56 -30.31 15.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -178.644 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . 0.402 HG12 ' O ' ' B' ' 4' ' ' LYS . 46.2 mm -58.83 -50.99 77.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -179.868 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -73.02 -15.1 61.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.54 -33.93 62.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -178.379 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.405 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.7 t -79.59 -27.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 109.272 179.568 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.47 2.19 45.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.261 -179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.67 -26.55 15.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 -179.637 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtm -97.26 169.19 9.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 111.01 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.42 159.63 29.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.025 -178.685 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.5 t -55.21 -45.39 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 12.7 mtm -54.96 -46.59 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 111.048 -179.287 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -61.43 -26.59 67.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -178.239 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 59.6 t -82.69 -29.28 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -177.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 69.3 t -69.33 -42.94 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 177.627 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.3 mt-10 -67.08 -44.55 79.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 110.269 178.194 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 9.3 tt -54.0 -62.81 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 178.847 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 11.3 mm -48.38 -51.55 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.413 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -55.0 -37.35 66.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.996 -178.064 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.13 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.012 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 90.0 mtp -50.2 -40.51 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.966 -178.829 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -50.92 -43.89 60.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -179.525 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.15 -47.2 16.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -178.555 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.5 tptt -54.91 -66.01 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -178.311 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 -73.94 -3.13 27.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 111.006 -178.593 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 49.04 56.95 9.35 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 0.0 110.969 179.386 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 73.6 t -126.29 64.49 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.279 178.407 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 5.8 t -106.25 74.48 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.996 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -121.54 64.17 0.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.779 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -177.83 72.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.77 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.62 153.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.324 -179.522 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.927 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 68.6 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.958 -0.386 . . . . 0.0 109.958 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.0 mt -104.23 59.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 179.507 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.8 p -88.06 159.04 18.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 110.384 179.796 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.08 -44.72 96.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.24 -41.72 76.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -178.838 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -58.02 -27.25 63.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.325 -178.187 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 39.5 mm -79.46 -30.24 13.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.275 -179.621 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.3 mm -60.8 -50.94 78.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.319 -178.496 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.42 -18.21 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 -178.881 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.55 -33.98 60.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -178.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 23.9 t -81.46 -19.23 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.746 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.96 1.5 56.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.236 178.665 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.38 -23.08 14.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 13.7 mtt -92.56 169.18 10.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.996 -178.381 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.91 160.11 26.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.632 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.4 t -55.43 -45.94 78.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.357 -179.811 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.5 mmt -58.31 -45.74 87.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 -179.717 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -59.29 -25.76 64.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -177.704 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.9 t -84.22 -40.26 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -178.702 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.9 t -59.34 -38.16 73.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -69.17 -44.23 72.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.277 179.705 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 18.2 tp -54.5 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 179.783 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -52.08 -47.14 43.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -178.431 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -55.92 -39.66 71.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 110.015 -178.774 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.2 -65.22 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.812 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -49.18 -40.12 31.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -177.597 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -50.32 -46.43 55.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.337 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -80.29 -48.42 13.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.29 -178.789 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.4 tptt -49.55 -66.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.282 -178.131 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.46 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 78.6 m-85 -73.31 -10.58 59.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.982 -178.742 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.74 54.77 7.6 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.143 . . . . 0.0 111.004 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 51.6 t -128.94 69.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 0.751 . . . . 0.0 109.316 176.366 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 2.3 t -103.02 104.63 14.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -106.97 58.93 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 -179.42 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 42.78 77.4 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.347 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.44 113.88 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.707 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.926 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 53.8 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.045 -0.354 . . . . 0.0 110.045 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 8.8 mt -103.71 59.19 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.302 179.565 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 37.7 p -76.88 159.41 30.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.409 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -45.66 71.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 179.865 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -61.58 -44.48 96.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -177.753 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -55.15 -29.85 58.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -178.348 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 61.9 mt -77.05 -34.64 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -178.015 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 60.1 mt -55.19 -46.81 77.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 178.73 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -63.05 -19.2 64.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -178.878 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.19 -43.94 40.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.724 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.46 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.2 t -67.99 -17.9 22.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.625 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.82 -4.78 49.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.81 -23.15 17.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -178.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.6 mtp -102.4 171.56 7.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.091 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.49 164.56 23.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.014 -179.763 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 76.3 t -60.99 -46.29 96.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 13.4 mtt -58.88 -46.28 88.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 -179.799 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -59.3 -30.1 68.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.259 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 51.3 t -82.85 -28.7 8.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -177.53 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 56.0 t -68.22 -38.9 80.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.267 179.239 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.9 mt-10 -65.58 -46.42 79.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 179.279 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.2 tp -54.39 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.339 177.829 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 63.2 mt -50.71 -39.45 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.35 -178.402 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.4 m -65.78 -38.55 89.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.035 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.48 -54.79 42.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.296 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 41.9 mtt -54.78 -47.8 73.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.529 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -46.01 -46.59 16.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -178.779 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -80.15 -48.04 13.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 -176.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.0 tptt -51.75 -64.3 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 87.4 m-85 -73.99 -9.42 58.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 111.0 -178.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.1 57.25 8.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 0.0 111.007 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 21.7 t -139.49 76.08 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 0.752 . . . . 0.0 109.33 178.78 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 93.3 p -113.95 72.12 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.984 178.636 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -150.93 77.57 1.28 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.449 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 54.65 96.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.734 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.8 132.68 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 178.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 -179.927 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 38.4 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.048 -0.353 . . . . 0.0 110.048 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 mt -101.15 59.05 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.537 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 31.6 p -80.26 159.45 25.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.387 179.78 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -46.25 72.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 179.754 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -58.55 -45.89 87.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -177.808 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -52.22 -28.58 19.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 110.275 -178.734 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 86.3 mt -82.13 -30.08 9.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 -178.746 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.418 ' CD1' ' HG3' ' B' ' 26' ' ' MET . 49.6 mm -64.69 -51.05 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.56 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -16.96 64.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 -178.511 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.1 56.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -178.531 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 43.5 t -74.07 -26.29 20.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 109.257 178.852 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.0 14.88 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 179.79 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.53 -27.83 9.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 179.766 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -94.26 171.46 8.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.017 -179.231 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.73 164.61 25.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.963 -178.508 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.8 t -56.93 -44.59 82.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -178.242 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.88 -45.55 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.17 . . . . 0.0 110.977 -179.874 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . 0.456 ' OD1' ' NZ ' ' B' ' 4' ' ' LYS . 5.1 t70 -63.06 -28.84 70.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 -178.796 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 67.9 t -79.93 -30.04 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -178.664 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.2 t -67.7 -43.07 86.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.039 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -61.62 -46.86 88.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.642 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.9 tt -54.1 -64.83 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 179.614 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -46.7 -49.26 6.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -178.589 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.4 m -59.69 -37.0 77.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 110.018 -177.32 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.01 -69.02 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -178.008 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.9 mtt -50.97 -35.28 32.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 -178.316 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -56.0 -44.42 78.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.265 -178.524 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -82.3 -45.67 14.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.311 -179.465 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 tptt -52.48 -67.54 0.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 0.0 109.309 -178.803 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 47.1 m-85 -73.31 -5.82 42.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 111.005 -178.468 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 42.68 43.37 5.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.113 . . . . 0.0 111.024 179.706 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 43.9 t -132.57 73.76 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.3 178.807 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 95.9 p -112.81 77.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.026 -179.624 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -174.51 83.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 41.71 73.3 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.274 -179.028 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.26 148.29 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 -179.822 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 87.1 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.016 -0.365 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 13.4 mt -96.28 58.4 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.072 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.2 p -99.28 158.52 15.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.412 179.793 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . 0.456 ' NZ ' ' OD1' ' A' ' 18' ' ' ASP . 0.7 OUTLIER -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 179.635 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -58.45 -41.51 85.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.265 -177.146 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -56.34 -29.27 61.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 110.297 -178.726 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 12.2 mt -81.02 -32.81 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 -179.257 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 50.5 mt -59.44 -49.2 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.593 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -17.8 63.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.28 -178.211 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.13 -36.01 59.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.598 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.431 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 31.7 t -76.45 -17.21 15.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.869 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -96.73 7.04 47.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.272 178.524 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.65 -27.71 11.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 -178.146 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 23.2 mtt -100.64 170.01 8.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 -176.918 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.87 162.99 27.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.019 -178.107 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 80.2 t -57.25 -46.79 85.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.475 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mtt -59.06 -47.48 85.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.998 179.822 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -60.55 -31.5 70.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.278 -179.528 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 25.0 t -78.06 -33.56 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 -177.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.5 t -60.16 -48.17 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -58.49 -48.9 79.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 179.501 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 tt -55.03 -66.05 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.347 179.764 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -50.1 -38.56 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.33 -177.638 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.85 -40.2 96.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 110.046 -176.025 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.13 -57.76 11.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.456 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 26' ' ' MET . . . . . 0.418 ' HG3' ' CD1' ' A' ' 8' ' ' ILE . 42.8 mtt -54.16 -45.52 72.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.983 178.855 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -48.83 -49.1 40.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 -178.721 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -50.61 15.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 -177.728 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.79 -69.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -177.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 99.4 m-85 -75.43 -1.72 25.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -177.242 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.5 54.97 11.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.069 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 14.6 p -119.13 61.52 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 0.78 . . . . 0.0 109.316 178.365 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 82.5 p -107.96 72.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.006 -178.814 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -176.95 95.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.354 -179.712 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -161.63 90.6 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.924 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 64.53 131.8 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.114 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.396 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 79.5 p . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -101.18 59.14 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.515 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.8 p -74.72 163.05 28.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.398 179.881 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.4 mtmt -62.85 -36.95 84.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -58.81 -44.24 90.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -178.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -53.86 -29.27 40.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 -179.684 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 26.4 mm -79.11 -30.1 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.346 -177.603 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.3 mm -61.15 -47.9 91.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -71.1 -17.32 62.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.308 -179.336 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.47 -31.12 60.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -178.126 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.436 HG13 ' CZ ' ' B' ' 30' ' ' PHE . 25.0 t -83.89 -26.19 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.343 179.816 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.23 13.7 18.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.59 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.41 -28.4 8.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.81 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 59.9 mtt -94.42 168.28 10.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 111.04 -177.783 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.65 160.48 32.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.025 -179.489 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 53.2 t -57.72 -44.52 85.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.644 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmt -55.88 -45.04 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -178.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -61.08 -29.71 69.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -178.671 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.7 t -80.2 -31.51 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -178.12 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.8 t -65.3 -53.26 42.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 178.035 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.7 mm-40 -56.29 -46.01 79.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 110.309 179.358 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.8 tp -54.14 -66.02 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.092 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -46.47 -45.16 6.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -178.57 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.2 m -60.4 -38.32 83.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 110.001 -177.455 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.82 -66.88 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -178.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.8 mtt -48.56 -39.78 24.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 -177.739 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -52.37 -48.23 65.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -78.58 -45.24 22.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -178.242 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.9 tptt -52.4 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -178.743 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -75.32 -0.17 18.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -178.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.05 53.22 7.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 178.475 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . 0.4 ' CG1' ' O ' ' A' ' 32' ' ' VAL . 7.5 p -121.06 63.45 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 -179.72 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 37.0 t -149.11 73.95 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.005 179.519 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 177.32 68.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 178.883 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -170.85 73.39 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.246 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.05 114.38 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.556 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.289 179.722 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.8 mt -102.03 60.45 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.301 -178.453 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 19.3 p -77.91 159.9 28.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.369 178.546 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -53.83 -46.6 71.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.229 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -60.83 -49.26 78.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.349 -178.151 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 32.4 mm-40 -51.18 -28.21 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 110.285 -177.567 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.8 mt -80.29 -33.9 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -176.28 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.2 mm -57.28 -42.92 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.261 179.582 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -76.36 -18.49 58.87 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.388 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.11 59.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.078 . . . . 0.0 109.341 -178.666 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -78.63 -22.51 13.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.697 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.83 0.16 57.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 109.292 179.238 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.94 -22.75 15.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.328 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -98.23 169.41 9.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -178.494 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.01 161.07 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.998 -179.502 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.0 t -61.4 -46.0 97.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.69 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 19.6 mtt -57.2 -47.33 81.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -59.73 -31.7 69.87 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.284 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 28.8 t -78.32 -29.21 15.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 -176.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 8.4 t -65.56 -36.84 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.25 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.0 mm-40 -66.66 -51.2 58.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.5 tp -54.01 -61.34 2.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 177.139 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 41.2 mt -47.72 -39.59 7.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -178.892 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.4 m -68.8 -39.35 80.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.021 -176.063 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.247 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 58.0 mtt -51.55 -43.83 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 111.005 -179.364 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -50.08 -44.7 52.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.297 -179.206 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -77.84 -48.47 16.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -178.3 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tpmt? -53.42 -68.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -178.119 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.436 ' CZ ' HG13 ' A' ' 11' ' ' VAL . 98.1 m-85 -74.99 -0.4 18.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.432 1.082 . . . . 0.0 111.013 -177.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 47.72 48.46 23.41 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.467 1.104 . . . . 0.0 111.038 178.483 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . 0.4 ' O ' ' CG1' ' B' ' 32' ' ' VAL . 8.9 p -113.91 58.55 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 0.0 109.284 178.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 47.0 p -105.0 66.55 0.76 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.233 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -178.75 85.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 179.848 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -178.03 109.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.35 -179.653 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.52 105.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.294 -179.264 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 109.281 179.887 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.7 t . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.4 mt -106.31 61.14 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.573 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.9 p -91.4 159.81 15.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.384 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mtmt -56.66 -46.74 80.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.805 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -57.6 -42.84 84.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 -178.438 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.6 mm-40 -57.29 -29.47 63.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.314 -178.371 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.5 mm -77.45 -32.45 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 -177.785 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -57.69 -48.57 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 109.36 179.448 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -72.04 -10.49 59.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.248 -178.003 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -79.15 -38.59 35.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.466 HG11 ' CZ ' ' B' ' 30' ' ' PHE . 49.6 t -78.09 -27.29 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 179.767 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.41 -0.36 45.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.107 . . . . 0.0 109.337 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.12 -28.92 14.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.422 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 49.6 mtt -100.32 169.36 9.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -177.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.52 162.64 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 110.018 -179.449 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 57.8 t -59.59 -45.04 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.258 -178.62 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -55.79 -48.93 74.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -178.88 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -63.22 -30.29 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -178.103 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 56.0 t -77.28 -34.0 20.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.267 -177.365 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.2 t -57.88 -47.13 87.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -60.67 -47.72 84.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.3 tt -53.65 -65.02 0.64 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 178.89 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 22.9 mm -51.05 -35.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -178.142 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -66.1 -37.39 85.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.994 -176.749 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.03 -60.46 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 178.768 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.6 mtp -50.22 -40.56 47.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -51.16 -54.03 29.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.265 -179.097 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -73.37 -47.64 40.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.277 -177.684 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.29 -69.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.432 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 94.5 m-85 -74.75 -0.56 18.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.969 -177.812 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.07 54.26 8.42 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.118 . . . . 0.0 111.022 178.513 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 7.7 p -114.37 49.38 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 0.784 . . . . 0.0 109.277 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 55.8 p -132.95 157.96 43.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.995 179.72 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -116.19 62.01 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.254 178.659 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.46 76.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 0.0 109.269 -179.605 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.72 105.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 109.352 -179.755 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 2.1 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.1 mt -101.46 58.9 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.1 p -77.51 158.48 29.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.658 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 1.9 mtpm? -54.87 -48.11 73.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.316 178.802 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -57.25 -44.74 84.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -178.55 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -52.78 -29.04 25.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -177.653 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 50.6 mm -80.19 -31.7 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -178.236 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.7 mm -60.76 -49.82 82.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 109.337 -179.699 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.54 -15.55 60.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.263 -177.653 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -40.18 47.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.432 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 46.2 t -70.66 -29.73 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.6 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.08 3.4 30.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 179.893 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.08 -27.06 13.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.84 169.18 10.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -177.744 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.05 159.84 27.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 -179.266 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 66.1 t -54.71 -44.24 69.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.328 -179.836 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.01 -47.73 77.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.286 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -61.38 -27.9 68.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -178.558 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 56.1 t -80.38 -29.82 12.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -177.911 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 53.3 t -70.7 -47.66 62.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 178.589 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -57.68 -46.96 83.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 178.374 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -56.75 -66.33 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.313 179.1 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 56.7 mt -47.62 -36.18 4.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 -177.576 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -69.82 -40.38 75.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.567 1.167 . . . . 0.0 110.034 -177.126 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.58 -63.09 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 109.335 -179.016 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 93.1 mtp -49.75 -41.9 45.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.976 -177.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -50.58 -45.69 57.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -178.833 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -81.73 -48.6 11.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 -177.424 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.69 -66.06 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -178.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.466 ' CZ ' HG11 ' A' ' 11' ' ' VAL . 78.9 m-85 -74.57 -5.74 44.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.118 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 40.44 45.75 3.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 10.8 p -105.36 56.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 0.771 . . . . 0.0 109.339 -179.523 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 54.4 m -154.98 155.21 33.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.033 179.822 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 59.37 76.24 0.36 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.563 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -172.79 78.15 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 -179.638 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -177.06 169.37 2.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 -179.774 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.962 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 16.2 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.981 -0.378 . . . . 0.0 109.981 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.4 mm -95.15 57.57 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.866 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p -89.28 159.17 17.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.354 -179.899 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 15.7 mtmt -61.54 -44.63 96.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 -178.885 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -57.73 -42.48 83.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 -178.015 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -57.81 -27.5 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.296 -177.919 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 50.5 mm -78.84 -30.53 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -178.491 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.7 mt -59.47 -46.82 92.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 178.811 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -66.79 -20.42 65.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.321 -178.001 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.33 -34.37 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 -179.55 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -80.47 -19.84 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.04 7.36 40.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.72 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.51 -24.79 13.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 -179.146 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtt -94.39 168.75 10.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 111.036 -178.487 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.66 163.39 23.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.021 -179.662 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.2 t -59.81 -43.64 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 26.8 mtm -60.11 -46.81 88.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 179.592 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -60.39 -29.28 68.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 -179.203 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 94.6 t -77.25 -37.41 25.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.236 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -58.92 -51.36 73.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 178.576 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -55.04 -44.21 74.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.245 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -56.58 -69.12 0.16 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 28.3 mm -45.69 -43.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -178.379 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -59.76 -41.06 90.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 109.988 -178.399 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.43 -61.49 2.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.736 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 92.1 mtp -51.34 -40.53 59.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.964 -179.125 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -49.51 -47.02 49.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.29 -179.605 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -75.71 -50.36 15.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 110.34 -179.074 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.95 -66.07 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -178.1 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 78.0 m-85 -73.18 -2.78 23.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 -178.538 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.01 52.3 6.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.991 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 8.9 p -118.47 61.57 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 0.772 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 34.3 m -110.0 56.94 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.996 179.473 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -173.35 87.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.302 -179.021 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.78 75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.104 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.93 111.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.637 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 -179.703 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 63.0 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.7 mt -102.29 59.13 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.333 179.898 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.5 p -79.6 159.2 26.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.434 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.24 -43.83 87.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.35 -179.633 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.8 m-20 -59.95 -40.62 89.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.282 -178.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 37.9 mm-40 -63.12 -25.78 68.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -178.246 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 72.2 mt -77.01 -31.74 18.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.004 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 57.0 mt -61.23 -50.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 179.65 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -68.02 -15.84 63.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.29 -179.164 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.15 -42.01 39.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.834 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 34.1 t -74.34 -20.22 17.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 -177.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.12 7.82 35.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.344 179.207 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.96 -28.1 12.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -178.382 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.69 170.28 9.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -178.782 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 160.42 27.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 110.034 -178.903 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.7 t -55.49 -45.78 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 109.251 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.4 mmt -54.39 -46.03 73.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -62.04 -31.0 71.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -178.495 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 67.1 t -77.86 -30.25 16.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -178.2 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.3 -43.5 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 178.082 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -64.98 -44.84 88.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.264 178.243 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -64.0 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.156 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 70.6 mt -48.97 -48.53 16.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -178.797 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -56.85 -38.81 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -177.867 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.95 -66.64 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -178.527 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 57.9 mtt -49.68 -42.0 44.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 111.03 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -48.67 -44.65 37.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.282 -179.073 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -80.3 -50.84 9.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.318 -179.304 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 tptp -48.55 -64.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 -178.048 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 70.9 m-85 -73.12 -12.81 61.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.992 -177.387 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 38.68 39.15 0.79 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 0.0 111.013 179.404 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . 0.442 ' O ' ' CG1' ' B' ' 32' ' ' VAL . 33.2 t -132.33 68.98 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.276 179.123 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 46.3 t -140.36 92.41 2.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 110.008 -179.772 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -174.4 66.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.324 179.812 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.75 80.12 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 109.352 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.76 167.88 2.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.532 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.727 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 27.5 p . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.1 mt -103.95 60.91 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 179.488 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 37.0 p -79.13 158.36 27.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.364 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.34 -46.55 88.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.096 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 -42.6 78.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 -178.917 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.58 -27.33 66.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -177.606 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 92.9 mt -76.32 -30.5 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -178.868 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.6 mm -60.22 -51.06 77.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.288 178.185 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.5 mt-10 -64.79 -17.8 64.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -178.511 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.48 -35.9 58.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -178.411 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . 0.424 HG12 ' CZ ' ' B' ' 30' ' ' PHE . 30.3 t -76.33 -23.76 15.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.827 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.43 1.8 54.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 178.354 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.89 -26.96 11.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 -179.127 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 55.0 mtt -96.45 169.02 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 -177.917 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.05 160.84 23.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 109.979 -179.496 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.2 t -55.21 -45.46 77.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.21 -46.07 68.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 -179.243 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -60.55 -33.57 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -178.785 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 84.0 t -77.81 -29.33 15.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 -177.655 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 13.8 t -67.39 -42.46 87.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.872 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.35 -50.73 72.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 178.728 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 10.0 tp -53.06 -63.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 179.47 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -46.76 -47.95 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -178.587 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 m -58.51 -37.61 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.007 -177.479 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.48 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -178.721 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 49.5 mtt -51.91 -42.63 62.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 111.045 -178.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -50.46 -46.3 56.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 110.291 -179.556 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -78.75 -46.87 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -177.425 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.53 -65.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.283 -178.322 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.449 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 92.4 m-85 -74.4 -3.12 28.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.206 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.95 48.24 14.14 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 178.078 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 84.6 t -126.22 65.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.785 . . . . 0.0 109.344 177.56 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 5.6 m -82.48 84.65 7.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.015 179.171 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 45.96 74.42 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 -178.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -164.22 88.6 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 -179.749 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.24 159.87 0.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.839 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 -179.87 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 89.6 p . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.991 -0.374 . . . . 0.0 109.991 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.2 mt -100.08 59.12 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.348 -179.787 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 42.9 p -85.08 157.07 20.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -45.08 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.424 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -57.33 -44.54 84.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 -177.019 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.67 -25.47 62.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 -177.31 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 23.0 mm -80.33 -29.47 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -178.3 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 27.4 mm -62.68 -49.45 83.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.762 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -70.11 -17.94 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -178.246 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.98 32.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.449 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 14.1 t -67.43 -23.04 29.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.304 -178.162 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.75 -4.96 52.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 -178.438 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.36 -24.96 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -178.295 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -102.0 173.23 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.045 -178.568 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.94 159.82 22.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.986 -178.334 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.7 t -55.71 -44.1 75.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.65 -46.15 67.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 -178.585 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -63.08 -29.77 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.285 -178.688 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 98.0 t -80.2 -29.13 12.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 25.0 t -68.46 -34.08 63.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.093 . . . . 0.0 109.26 179.336 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.73 -46.85 70.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.272 179.167 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -53.78 -57.33 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 177.325 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 51.8 mt -53.41 -40.88 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 -177.773 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.53 -37.4 86.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.933 -177.124 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.75 0.48 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -178.676 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 46.9 mtt -49.93 -39.68 40.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 111.015 -178.841 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -53.62 -46.48 70.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.263 -179.003 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -45.07 19.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 -177.602 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -69.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -178.266 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . 0.424 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.5 m-85 -75.43 -4.79 41.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.99 -177.572 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 56.08 58.84 12.22 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 179.355 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 79.9 t -128.25 67.39 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.34 178.848 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 42.7 t -101.53 70.21 1.27 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.018 -179.753 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -165.5 84.92 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.63 74.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.42 ' O ' ' HB2' ' B' ' 37' ' ' ALA . . . -175.51 67.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.142 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . 0.42 ' HB2' ' O ' ' B' ' 36' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -177.612 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.1 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -105.37 60.87 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 179.635 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p -99.64 160.26 14.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.429 -179.66 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.4 mppt? -61.65 -38.47 87.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -59.04 -43.88 91.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.191 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 56.2 mm-40 -56.62 -26.71 56.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 110.293 -178.294 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 47.3 mm -78.71 -32.55 16.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -178.878 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 57.1 mt -59.32 -48.9 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 178.14 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 mt-10 -65.39 -14.05 60.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.52 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.762 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.5 t -68.49 -25.51 31.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.34 5.4 34.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 -179.563 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.25 -29.4 12.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.149 . . . . 0.0 109.358 -179.107 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.68 170.62 8.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 111.026 -179.216 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.98 166.76 21.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.02 -178.199 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 74.1 t -60.9 -46.38 96.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.549 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.0 mtt -58.08 -46.74 84.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 111.049 179.394 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 18.6 t70 -58.84 -34.91 72.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.3 t -76.58 -31.17 19.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -176.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.4 t -62.67 -40.49 88.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 178.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 56.6 mm-40 -64.21 -49.19 72.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.353 179.61 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 16.0 tp -55.28 -63.88 1.02 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 178.099 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 25.3 mm -47.44 -40.55 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -178.429 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -66.43 -40.08 89.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.977 -177.007 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.21 -56.17 21.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 179.699 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.0 mtp -53.44 -46.01 69.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.044 179.419 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -46.77 -48.61 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.356 -178.809 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -77.93 -46.83 20.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.328 -177.337 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -52.44 -66.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -178.661 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.414 ' CZ ' HG11 ' B' ' 11' ' ' VAL . 93.2 m-85 -74.35 -2.46 25.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.961 -178.917 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.22 53.73 6.56 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 178.192 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 7.7 p -112.42 56.77 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 109.341 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 31.2 t -132.41 93.51 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.013 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.39 62.36 0.27 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.36 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -175.06 74.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.499 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 59.28 173.67 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.639 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 179.268 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 32.8 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 mt -96.82 58.01 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 22.8 p -74.23 161.1 30.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.425 -179.801 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -61.22 -38.75 87.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 177.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -57.57 -42.66 83.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -178.437 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 28.4 mm-40 -57.52 -27.33 62.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -178.512 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.1 mm -79.32 -29.3 13.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.291 -178.402 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 44.0 mm -60.7 -48.85 86.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 179.189 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 52.6 mt-10 -74.43 -11.34 60.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 1.167 . . . . 0.0 110.304 -178.409 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.4 38.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -178.196 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.414 HG11 ' CZ ' ' A' ' 30' ' ' PHE . 42.5 t -71.95 -28.23 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.128 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.67 4.83 23.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.259 -179.707 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -25.42 16.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.538 1.149 . . . . 0.0 109.296 -179.092 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.19 170.22 9.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -178.88 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.04 159.91 26.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.677 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 69.8 t -53.56 -46.53 60.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 32.7 mtt -57.89 -47.01 84.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 -179.745 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -58.73 -34.88 71.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.204 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.6 t -77.01 -31.53 18.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -177.031 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.4 t -64.08 -44.13 97.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.059 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -60.88 -46.82 89.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 178.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 27.4 tp -56.27 -65.59 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.319 179.004 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 26.8 mm -46.25 -42.97 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -178.44 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.28 -39.3 94.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 -178.405 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.83 -65.35 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.379 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 56.1 mtt -48.53 -41.21 29.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.005 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -49.45 -44.21 45.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.792 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -80.71 -48.25 12.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -177.27 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 2.1 tpmt? -53.93 -64.84 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -178.345 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 80.1 m-85 -74.89 -1.78 23.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 111.039 -179.064 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.26 51.64 7.46 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.461 1.101 . . . . 0.0 111.002 179.857 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 8.4 p -106.75 49.81 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.511 0.771 . . . . 0.0 109.331 179.749 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 69.1 p -89.87 125.4 35.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 110.044 -179.691 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -134.54 70.82 1.44 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -160.34 89.37 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.395 1.059 . . . . 0.0 109.279 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 65.05 137.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.93 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 35.2 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.378 -0.23 . . . . 0.0 110.378 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -44.05 76.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -60.15 -44.15 95.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -178.442 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -53.36 -29.39 34.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -178.703 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.521 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 41.1 mm -77.94 -34.58 19.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -178.313 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.838 HD11 ' HB1' ' B' ' 25' ' ' ALA . 54.9 mt -57.32 -47.36 84.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.782 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -65.18 -17.33 64.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.35 -178.226 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.35 51.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 -179.532 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.34 -28.6 39.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 179.721 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.31 11.38 16.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.243 -178.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.46 -30.06 11.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -178.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.3 mpp? -103.31 171.8 7.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.395 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.65 162.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 -179.434 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.9 t -56.57 -45.69 82.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.257 -178.355 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.42 -45.51 80.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -178.411 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -61.68 -27.08 68.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.704 HG23 ' O ' ' A' ' 15' ' ' SER . 49.0 t -82.71 -27.93 8.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -177.153 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.3 t -67.09 -39.19 82.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -67.03 -47.23 72.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tp -53.75 -61.06 2.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 178.224 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -56.57 -38.36 56.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 109.334 -176.914 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -60.21 -41.84 93.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 -178.397 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.2 -55.19 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.437 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.538 ' CE ' HG21 ' B' ' 11' ' ' VAL . 48.7 mtt -54.89 -43.59 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.642 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -49.45 -49.19 46.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 -179.408 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -75.76 -48.83 20.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -177.866 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -52.22 -67.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -178.296 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.44 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 97.2 m-85 -74.43 -1.93 23.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -178.427 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.533 1.145 . . . . 0.0 110.949 178.552 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 28.4 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 4' ' ' LYS . . . . . 0.488 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.0 OUTLIER -55.36 -46.11 76.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.44 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -59.23 -43.27 92.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -178.095 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 -57.03 -27.39 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -178.176 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.488 HD12 ' HA ' ' B' ' 4' ' ' LYS . 15.6 mt -80.59 -29.14 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.19 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 46.0 mm -60.09 -48.84 86.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -66.52 -17.88 65.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.77 -36.07 59.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -178.804 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.538 HG21 ' CE ' ' A' ' 26' ' ' MET . 31.7 t -78.56 -17.63 13.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 -179.707 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 12' ' ' ALA . . . . . 0.44 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -98.86 6.8 46.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 179.51 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.66 -26.7 13.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.328 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.0 mtm -90.24 170.1 10.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 111.0 -179.567 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 15' ' ' SER . . . . . 0.586 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -77.47 161.17 28.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 -178.618 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 60.5 t -59.45 -43.85 91.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -177.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.7 mmt -60.04 -46.77 88.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.976 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -59.08 -32.33 69.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.638 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.586 HG23 ' O ' ' B' ' 15' ' ' SER . 89.7 t -77.7 -34.29 19.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.347 -177.878 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.9 t -61.43 -47.22 94.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 178.905 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -60.95 -44.78 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.472 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.402 ' O ' ' HB3' ' B' ' 25' ' ' ALA . 6.9 tt -56.16 -64.77 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.817 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.9 mm -47.26 -45.01 8.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -62.42 -37.12 84.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.984 -177.752 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.838 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.41 -66.84 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -50.04 -40.01 43.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 0.0 111.017 -179.591 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -50.31 -45.39 54.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 -179.193 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -80.08 -48.52 13.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -178.374 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.3 -67.09 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.326 -178.637 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.142 . . . . 0.0 110.976 -178.436 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 23.8 p . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.54 -43.94 76.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.808 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -59.36 -47.07 86.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -178.808 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 -55.53 -26.41 42.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.256 -177.856 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.54 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.0 mm -79.26 -31.76 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 -178.414 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 42.3 mm -58.15 -50.36 78.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.711 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.37 -16.94 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 110.286 -179.583 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.62 -43.05 39.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.281 -178.755 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.508 HG21 ' CE ' ' B' ' 26' ' ' MET . 18.9 t -72.34 -19.34 19.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.068 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.45 12.22 25.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 178.61 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.99 -29.05 9.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.775 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.82 173.31 7.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 -179.256 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.414 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -75.57 166.5 23.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 178.969 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.7 t -65.24 -44.69 95.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.784 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -58.74 -46.79 86.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.978 -179.658 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -57.39 -37.16 72.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 15' ' ' SER . 61.4 t -76.16 -32.3 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -177.374 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 8.9 t -62.11 -46.09 97.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 178.759 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -57.0 -44.04 82.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.273 178.761 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.484 HD11 HG21 ' B' ' 7' ' ' ILE . 8.1 tt -56.28 -67.41 0.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 178.667 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.9 mm -47.81 -38.56 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 -177.714 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -67.78 -39.57 84.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.001 -177.425 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.619 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -58.1 -63.56 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 -178.723 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.424 ' HG3' HD13 ' B' ' 8' ' ' ILE . 59.2 mtt -49.52 -43.5 45.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 111.0 -179.397 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -49.52 -47.82 48.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.3 -178.882 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -79.09 -50.83 10.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.299 -177.418 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -65.19 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -178.151 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -73.76 -6.27 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 -178.562 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.602 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 35.0 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -42.51 76.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 179.797 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 44.0 m-20 -61.11 -40.3 93.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -177.383 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -58.83 -27.03 64.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -178.523 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.484 HG21 HD11 ' A' ' 22' ' ' LEU . 28.9 mm -79.37 -32.56 14.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -179.281 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.619 HD11 ' HB3' ' A' ' 25' ' ' ALA . 15.9 mm -58.6 -49.29 83.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.522 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -69.9 -15.28 63.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 110.308 -178.473 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.48 -45.69 24.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.934 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.438 HG13 HG21 ' B' ' 19' ' ' VAL . 23.6 t -72.93 -16.6 17.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.323 -178.203 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.1 -9.57 50.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.33 179.031 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.99 -27.09 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 109.335 -178.425 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.8 mtp -84.61 169.56 14.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.4 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 15' ' ' SER . . . . . 0.474 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -80.43 162.19 24.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.016 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 87.8 t -61.23 -46.25 96.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.586 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 9.9 mtp -61.07 -47.25 87.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.99 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 t70 -56.5 -32.81 65.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -178.852 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.474 HG23 ' O ' ' B' ' 15' ' ' SER . 54.3 t -78.33 -42.53 26.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 -178.295 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.3 t -55.06 -45.12 76.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.658 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 29.2 mm-40 -59.8 -49.53 77.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.2 tp -53.84 -64.36 0.85 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.273 179.562 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 23' ' ' ILE . . . . . 0.4 ' HA ' HD13 ' B' ' 23' ' ' ILE . 28.5 mm -47.97 -48.32 12.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 -178.308 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.8 m -57.49 -39.12 75.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.965 -176.322 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.74 -60.14 4.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 -179.279 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.508 ' CE ' HG21 ' A' ' 11' ' ' VAL . 47.8 mtt -52.93 -44.05 66.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 -179.874 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -50.82 -45.18 59.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.242 -177.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 tt0 -81.05 -41.82 22.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -177.064 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -59.05 -65.17 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -177.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 94.3 m-85 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.057 -179.839 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.0 p . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.395 -0.224 . . . . 0.0 110.395 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -45.54 80.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -179.21 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -59.88 -44.48 94.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -178.502 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 16.9 mm-40 -56.67 -27.32 58.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 -178.176 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.561 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.4 mt -77.72 -33.73 19.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.323 -178.358 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.793 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.5 mt -56.44 -47.82 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.284 178.701 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 62.6 mt-10 -64.2 -16.31 61.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 -178.519 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.561 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.34 -44.67 28.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.328 179.776 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -64.6 -27.79 43.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.837 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.87 5.86 20.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -178.656 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.44 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -98.15 -28.7 13.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.335 -179.844 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -102.29 171.07 7.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.005 -178.279 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.26 166.49 21.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -178.341 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 78.1 t -57.35 -43.65 82.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.525 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.47 -45.65 76.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.908 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.4 t0 -56.35 -33.93 66.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 -179.878 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.8 t -77.33 -35.12 21.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -61.02 -48.81 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -60.2 -49.34 78.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.33 -179.57 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.418 ' O ' ' HB3' ' A' ' 25' ' ' ALA . 5.0 tp -53.98 -64.12 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.8 mm -47.21 -49.79 7.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.44 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.0 -38.21 72.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -176.916 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 22' ' ' LEU . . . -58.38 -57.04 14.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.633 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.567 ' CE ' HG21 ' B' ' 11' ' ' VAL . 41.9 mtt -52.16 -45.45 65.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 111.004 -179.428 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -48.56 -45.1 37.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -79.62 -44.8 20.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.309 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -55.52 -65.7 0.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -178.116 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.519 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 96.3 m-85 -74.28 -5.0 39.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 111.048 -178.927 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.461 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 31.2 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.408 -0.219 . . . . 0.0 110.408 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -38.14 86.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -58.95 -45.35 90.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.077 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 9.4 mm100 -53.26 -29.55 33.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.168 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.454 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 12.3 mm -77.96 -32.16 17.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -178.601 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 49.8 mm -59.42 -50.49 79.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.02 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.07 -16.9 64.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -178.357 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.454 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.12 -39.8 60.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.515 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.567 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.0 t -70.44 -24.91 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.166 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 12' ' ' ALA . . . . . 0.519 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -90.16 9.21 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.464 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.27 -27.12 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 179.554 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -93.61 170.1 9.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.298 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.93 161.26 27.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.983 -179.244 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.93 -46.24 83.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -46.54 88.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.715 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -57.06 -33.49 67.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 48.6 t -79.36 -31.71 14.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -177.198 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.1 t -64.08 -41.68 93.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 178.906 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -65.87 -45.78 80.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.376 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 11.4 tp -54.95 -63.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 23' ' ' ILE . . . . . 0.424 HD13 ' HA ' ' B' ' 23' ' ' ILE . 29.8 mm -48.86 -48.81 15.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.257 -178.725 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.3 m -57.99 -38.26 75.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -177.77 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.793 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.11 -66.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.262 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.7 mtt -50.24 -40.97 49.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.95 -178.839 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mm-40 -49.62 -44.81 47.58 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -82.56 -47.91 11.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.31 -177.853 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 tptm -51.02 -65.83 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -178.29 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -178.318 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 29.2 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.433 -0.21 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.7 mtmt -54.91 -46.17 74.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.2 m-20 -59.16 -46.7 87.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -177.266 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 32.1 mm-40 -52.19 -27.25 13.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -178.535 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.1 mt -82.74 -31.82 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -177.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 28.6 mm -61.32 -46.18 97.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 109.258 179.857 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -64.27 -17.36 63.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.27 -179.628 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.96 -42.85 37.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -177.535 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.474 HG21 ' CE ' ' B' ' 26' ' ' MET . 40.5 t -70.0 -23.71 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.714 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.46 13.17 18.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.88 -25.68 10.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.63 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -91.68 170.42 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 -177.534 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.444 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.82 159.93 29.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.323 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -55.25 -44.45 75.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.214 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 30.4 mtt -60.4 -48.44 81.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 111.014 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -61.63 -26.76 68.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -178.121 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.444 HG23 ' O ' ' A' ' 15' ' ' SER . 43.1 t -79.66 -44.08 23.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -55.24 -39.47 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -68.9 -44.7 72.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 179.591 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.519 HD11 ' CG2' ' B' ' 7' ' ' ILE . 11.6 tp -53.91 -63.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.266 179.375 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -51.88 -42.95 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 0.0 109.336 -178.646 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -59.34 -38.78 81.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 -177.302 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.52 -66.15 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.243 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.454 ' CE ' HG21 ' B' ' 11' ' ' VAL . 43.7 mtt -48.24 -40.02 23.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 -178.249 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -51.6 -48.65 63.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.337 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -80.21 -45.88 17.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.319 -178.088 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.7 tptm -49.48 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.31 -178.563 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -75.16 -5.36 43.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.949 -179.398 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.116 . . . . 0.0 110.967 178.931 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 33.0 p . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 30.6 mtmt -54.4 -46.7 73.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.898 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -57.55 -45.1 85.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.695 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 13.6 mm-40 -51.32 -27.84 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.519 ' CG2' HD11 ' A' ' 22' ' ' LEU . 2.1 mp -83.89 -32.36 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.133 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 33.7 mm -60.04 -44.39 94.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.501 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.32 -16.4 59.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -178.796 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.12 -37.88 53.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 -178.808 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.454 HG21 ' CE ' ' A' ' 26' ' ' MET . 42.5 t -76.62 -23.95 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.903 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.39 15.69 8.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.331 179.738 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.22 -24.04 12.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.336 -179.367 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.5 mpp? -101.2 174.55 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.975 -179.13 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.32 159.86 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.969 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.4 t -53.76 -45.17 61.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.014 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -45.43 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.395 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -65.51 -24.89 67.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.259 -177.656 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 71.5 t -84.07 -29.66 7.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -178.513 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 19.2 t -65.78 -46.93 87.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 179.397 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -64.88 -43.82 91.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.774 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.4 tp -56.88 -61.43 2.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.061 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -56.41 -34.86 41.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -176.609 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 4.4 m -64.54 -42.48 95.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.028 -178.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.09 -61.19 2.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.806 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.474 ' CE ' HG21 ' A' ' 11' ' ' VAL . 43.5 mtt -51.35 -44.11 61.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 111.026 -179.024 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -49.38 -46.22 46.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.23 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.69 -51.17 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -178.4 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tppt? -49.72 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -177.908 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 30' ' ' PHE . . . . . 0.42 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -178.081 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 19.4 p . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -55.6 -46.91 77.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -61.2 -41.41 96.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -177.699 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.4 mm-40 -56.88 -25.12 56.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -177.448 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.618 HG21 HD11 ' B' ' 22' ' ' LEU . 7.3 mt -83.34 -32.67 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -179.593 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.708 HD11 ' HB1' ' B' ' 25' ' ' ALA . 55.4 mt -61.23 -51.71 69.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.409 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.65 -19.19 65.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -178.201 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.411 ' O ' ' HB3' ' A' ' 13' ' ' ALA . . . -74.89 -39.38 61.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.695 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.1 t -67.12 -28.92 44.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.501 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.82 6.37 28.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.748 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -101.29 -29.24 12.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 -179.386 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -100.63 172.78 6.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 110.974 -178.701 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 165.64 23.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.012 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.445 ' O ' HG23 ' A' ' 20' ' ' VAL . 65.1 t -61.4 -45.36 98.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.51 -46.18 77.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -179.815 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -58.8 -34.18 71.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -179.224 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 79.6 t -80.34 -29.69 12.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -176.883 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.445 HG23 ' O ' ' A' ' 16' ' ' VAL . 25.4 t -64.69 -45.48 95.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.378 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -61.97 -47.17 86.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.324 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.413 HD11 ' CG2' ' B' ' 7' ' ' ILE . 13.8 tp -54.7 -63.94 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.049 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 9.7 mm -49.48 -40.48 14.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.45 -38.95 91.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.009 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.628 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -61.33 -62.86 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.288 -179.159 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.535 ' CE ' HG11 ' B' ' 11' ' ' VAL . 90.7 mtp -49.53 -41.03 40.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 -179.097 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -50.08 -51.67 40.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.301 -178.572 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -77.75 -48.42 16.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -178.103 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.61 -68.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -177.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -74.11 -11.17 60.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 -176.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 178.872 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 20.5 p . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -45.71 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.891 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 33.6 m-20 -58.73 -43.69 90.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.313 -179.436 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -58.64 -25.61 62.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 -178.749 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.413 ' CG2' HD11 ' A' ' 22' ' ' LEU . 7.6 mm -80.81 -28.65 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.088 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.628 HD11 ' HB3' ' A' ' 25' ' ' ALA . 19.1 mm -60.68 -44.07 96.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 178.746 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -76.23 -14.74 60.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.257 -179.158 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.55 -37.52 50.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -177.725 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.535 HG11 ' CE ' ' A' ' 26' ' ' MET . 45.8 t -75.79 -29.63 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 179.82 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -80.93 2.35 27.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.73 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.41 -26.45 15.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 109.34 179.541 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 60.1 mtt -96.86 169.48 9.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -178.169 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.63 160.97 27.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.993 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 48.0 t -56.54 -44.9 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.303 -179.171 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 20.4 mmm -56.67 -47.42 79.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.011 -178.719 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -57.83 -31.88 67.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 -178.863 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 62.1 t -77.48 -39.46 27.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -177.303 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 18.7 t -59.18 -46.21 92.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.318 178.322 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -64.19 -44.68 91.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.112 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.618 HD11 HG21 ' A' ' 7' ' ' ILE . 10.1 tt -54.95 -65.02 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.342 179.749 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 23' ' ' ILE . . . . . 0.439 HG22 ' OE1' ' B' ' 27' ' ' GLU . 54.5 mt -46.37 -53.72 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.098 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.2 m -55.62 -36.53 67.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 -177.089 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.708 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.0 -62.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -177.265 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 62.6 mtt -49.57 -41.7 42.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -177.182 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 27' ' ' GLU . . . . . 0.439 ' OE1' HG22 ' B' ' 23' ' ' ILE . 0.9 OUTLIER -49.52 -43.61 45.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.311 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -79.81 -49.79 11.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 110.345 -179.01 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.1 tptp -51.61 -63.73 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -178.19 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 76.3 m-85 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.029 -178.248 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.1 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -56.26 -46.1 79.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.7 -45.48 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.047 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -53.04 -28.97 27.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.338 -178.744 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.479 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 36.5 mt -80.72 -33.02 13.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -178.332 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 49.7 mm -59.26 -45.14 93.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 178.108 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 36.7 mt-10 -69.25 -15.7 63.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 110.313 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.07 -42.26 39.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 -178.834 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.427 HG13 HG22 ' A' ' 19' ' ' VAL . 40.2 t -71.88 -23.35 22.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.34 179.841 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.54 9.24 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.273 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.41 -28.34 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.27 -179.099 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.2 mtt -97.11 169.82 9.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 -177.466 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.2 164.3 26.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.028 -178.792 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.7 t -55.63 -43.86 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.08 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -52.06 -45.66 64.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.982 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -61.4 -32.16 72.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 -178.494 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.427 HG22 HG13 ' A' ' 11' ' ' VAL . 63.6 t -78.43 -29.94 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 -177.54 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 23.3 t -69.7 -50.03 53.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.645 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mm-40 -61.15 -46.63 89.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.767 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.3 tp -56.05 -64.16 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 -179.845 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.8 mm -51.0 -40.07 20.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -177.76 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -62.12 -39.8 93.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.998 -177.472 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -62.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.237 -178.65 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 47.1 mtt -51.21 -43.53 61.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -178.927 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -49.63 -48.05 49.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.302 -178.884 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 tt0 -78.65 -51.35 9.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.0 tttp -49.17 -67.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -178.319 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 83.7 m-85 -74.3 -7.31 52.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.982 -177.403 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.536 1.147 . . . . 0.0 110.979 179.105 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.2 mtmp? -54.71 -45.35 74.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.503 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -58.52 -49.06 78.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 -177.564 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -52.19 -26.42 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.29 -178.123 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.0 mm -81.59 -33.34 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 -178.168 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.6 mm -59.3 -45.59 93.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.396 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -68.5 -15.59 63.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 -178.829 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.3 -42.23 55.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -178.334 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 15.2 t -73.48 -21.23 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -179.589 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.61 12.67 16.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 179.149 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.28 -27.65 9.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 -179.745 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -97.8 170.68 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -178.904 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 15' ' ' SER . . . . . 0.434 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -78.6 166.18 22.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.968 -179.27 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.428 ' O ' HG23 ' B' ' 20' ' ' VAL . 94.0 t -62.62 -45.36 99.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 -178.918 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.78 -46.78 89.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.976 -179.509 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -62.51 -30.88 71.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -178.915 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.434 HG23 ' O ' ' B' ' 15' ' ' SER . 23.8 t -78.23 -32.49 17.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -178.197 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 20' ' ' VAL . . . . . 0.428 HG23 ' O ' ' B' ' 16' ' ' VAL . 7.6 t -60.31 -46.12 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.543 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -59.67 -48.96 79.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -54.05 -65.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 178.815 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 65.1 mt -48.41 -44.81 13.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -178.395 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -57.05 -39.06 74.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 -176.888 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.19 -60.36 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 179.552 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.409 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -51.67 -43.6 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.972 -179.671 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -50.83 -46.13 59.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.344 -178.823 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.18 -49.48 15.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -178.055 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -53.4 -68.26 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 -177.463 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 30' ' ' PHE . . . . . 0.415 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.968 -177.424 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.1 p . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.7 mtmp? -58.94 -39.25 81.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.311 178.133 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 38.5 m-20 -60.85 -47.72 85.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -176.745 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -49.53 -29.89 7.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.285 -178.341 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.47 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.1 mm -80.26 -35.12 15.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -178.113 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.405 ' CD1' ' HB3' ' B' ' 25' ' ' ALA . 47.0 mm -60.88 -47.86 91.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.643 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.6 mm-40 -67.95 -15.35 63.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.295 -178.695 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.14 -38.56 56.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.159 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.479 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.1 t -76.21 -24.34 16.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -178.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.69 1.11 47.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 179.158 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.48 -25.61 12.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.662 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 6.9 mtt -93.95 169.2 10.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -178.134 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.42 163.91 21.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.032 -179.408 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.6 t -57.04 -44.34 82.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.467 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.91 -45.09 78.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.537 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -61.87 -26.87 68.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -178.517 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -83.83 -29.16 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 -178.626 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 39.6 t -69.73 -43.27 80.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 178.914 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -64.14 -49.42 72.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 110.327 179.449 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.9 tp -55.59 -59.71 4.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 178.913 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 6.6 mm -51.59 -38.5 21.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.243 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -67.26 -38.36 84.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.999 -177.837 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -62.7 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 178.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.482 ' CE ' HG11 ' B' ' 11' ' ' VAL . 91.0 mtp -49.68 -40.62 40.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 111.039 -179.252 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 -50.87 -52.38 42.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.265 -178.941 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -76.04 -47.36 25.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.275 -177.427 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.1 tptp -51.12 -69.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 92.9 m-85 -75.06 0.07 17.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.949 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 110.992 179.582 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 18.4 p . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mtmp? -56.19 -45.81 79.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.634 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -59.92 -48.32 82.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.258 -177.81 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -50.48 -31.47 15.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 -178.683 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.532 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 59.1 mt -77.68 -32.15 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -177.054 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.0 mm -57.05 -45.05 83.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.639 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -72.65 -11.8 60.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.323 -178.541 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.76 -42.28 41.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -178.198 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.482 HG11 ' CE ' ' A' ' 26' ' ' MET . 38.4 t -71.06 -29.87 38.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.63 3.18 33.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.673 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.24 -26.44 13.33 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 46.4 mtt -97.69 168.6 10.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 111.015 -178.781 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 15' ' ' SER . . . . . 0.427 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -74.8 159.02 32.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.949 -178.764 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 90.7 t -56.69 -45.75 82.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.61 -45.61 85.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 110.998 -178.93 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -58.57 -27.95 65.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.427 HG23 ' O ' ' B' ' 15' ' ' SER . 75.2 t -80.89 -29.03 11.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -177.592 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 79.6 t -69.63 -33.98 59.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 177.697 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.73 -47.77 51.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.177 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' A' ' 7' ' ' ILE . 10.2 tp -52.76 -60.07 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 177.505 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 66.6 mt -51.01 -45.68 29.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 109.346 -178.673 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -59.4 -38.4 80.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.993 -176.787 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.405 ' HB3' ' CD1' ' A' ' 8' ' ' ILE . . . -60.4 -61.26 2.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.304 -179.037 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.479 ' CE ' HG21 ' A' ' 11' ' ' VAL . 28.6 mtt -51.87 -44.07 63.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.565 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -50.22 -43.8 52.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -78.57 -49.83 12.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -177.091 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 25.8 tptt -55.35 -65.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -177.708 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -177.743 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.4 p . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 24.5 mtmm -57.42 -45.76 84.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.487 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 64.4 m-20 -59.42 -43.48 93.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -178.471 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.2 mm-40 -54.46 -30.18 52.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 -178.181 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 49.0 mm -76.67 -34.03 22.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 -178.364 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.743 HD11 ' HB1' ' B' ' 25' ' ' ALA . 29.3 mt -58.96 -48.37 86.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 178.698 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -71.68 -15.16 62.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.56 1.163 . . . . 0.0 110.309 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.62 -38.6 47.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.272 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.428 HG13 HG22 ' A' ' 19' ' ' VAL . 40.4 t -80.92 -18.88 11.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 109.334 -179.364 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.93 12.02 12.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -178.942 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.85 -24.87 13.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -178.873 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.73 171.44 8.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.996 -179.396 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.69 159.52 34.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 110.013 -179.06 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.5 t -56.69 -45.8 82.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -58.5 -46.01 87.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.991 179.203 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -62.01 -25.96 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.428 HG22 HG13 ' A' ' 11' ' ' VAL . 26.8 t -81.45 -35.35 13.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -178.87 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.5 t -64.04 -44.41 97.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.287 179.529 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -61.66 -45.82 92.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 178.55 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 7.2 tt -54.26 -66.06 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.253 178.602 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 62.3 mt -48.65 -41.33 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.349 -177.907 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -64.32 -38.12 89.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.988 -176.915 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.836 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.51 -66.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -48.97 -38.04 21.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 111.007 -178.168 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -51.87 -45.2 64.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 -179.9 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 29.1 tt0 -80.57 -48.91 12.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.327 -177.815 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 18.0 tptt -51.31 -67.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -178.48 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.8 m-85 -74.24 -4.96 39.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 111.03 -178.114 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 178.859 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 77.9 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -60.79 -43.59 97.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -178.616 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.0 m-20 -57.1 -45.87 83.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 -177.537 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 6' ' ' GLN . . . . . 0.56 ' HA ' HE21 ' B' ' 6' ' ' GLN . 0.0 OUTLIER -52.56 -28.45 20.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -177.754 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 11.3 mm -78.08 -36.14 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.139 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.836 HD11 ' HB1' ' A' ' 25' ' ' ALA . 64.8 mt -57.15 -42.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.823 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 64.3 mm-40 -71.33 -21.81 62.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.299 -179.612 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -39.96 54.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.626 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -69.38 -22.53 25.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.322 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.53 11.3 22.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.749 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.64 -25.06 13.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.281 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.32 170.94 8.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 111.017 -179.02 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.67 160.54 32.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.019 -178.154 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.405 ' O ' HG23 ' B' ' 20' ' ' VAL . 53.1 t -58.04 -46.25 88.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.289 -178.862 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 6.4 mmt -60.39 -45.99 91.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.978 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -60.32 -30.27 69.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -178.787 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 t -78.8 -39.1 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 -178.296 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 20' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 16' ' ' VAL . 40.7 t -59.21 -50.76 78.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 178.503 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.5 mt-10 -58.07 -46.32 85.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.137 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.422 HD13 ' C ' ' B' ' 22' ' ' LEU . 3.0 tm? -55.3 -67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.505 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 23' ' ' ILE . . . . . 0.41 ' HA ' HD13 ' B' ' 23' ' ' ILE . 27.7 mm -45.0 -49.73 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.3 -178.829 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.15 -39.18 71.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -177.778 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.743 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -61.71 -65.04 0.75 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 109.291 -179.199 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 86.4 mtp -50.08 -41.5 48.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.039 -179.269 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mm-40 -49.33 -45.0 44.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -178.875 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.59 -46.21 17.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 23.1 tptp -54.2 -65.18 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -177.844 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 81.9 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 -178.422 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.4 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.61 -41.45 90.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -178.599 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -61.78 -46.58 88.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -177.897 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -28.29 50.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.55 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 74.4 mt -76.89 -33.47 21.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -177.889 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.3 mm -57.95 -50.08 79.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 -67.06 -14.26 62.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 -178.728 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.95 49.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.211 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 33.0 t -68.97 -29.03 41.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.405 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.16 0.76 43.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.09 -24.63 14.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.118 . . . . 0.0 109.239 -179.603 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -92.76 168.95 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.043 -178.246 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.52 159.56 26.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -178.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 92.6 t -56.28 -41.15 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.14 -46.48 85.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.959 -179.69 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -63.15 -29.02 70.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -178.154 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -78.88 -31.11 14.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 -178.436 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 15.5 t -68.66 -55.09 17.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.16 . . . . 0.0 109.249 178.616 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -55.43 -45.01 76.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 179.293 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.422 HD13 ' C ' ' A' ' 22' ' ' LEU . 2.9 tm? -55.29 -67.87 0.24 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.249 -179.872 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.425 ' HA ' HD13 ' A' ' 23' ' ' ILE . 24.7 mm -47.63 -43.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -178.334 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -59.63 -39.31 83.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.059 -178.484 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.716 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -63.08 -65.24 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 179.763 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 87.1 mtp -47.93 -38.91 17.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.124 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.8 mt-10 -49.85 -47.38 51.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.323 -179.521 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 27.3 tt0 -77.06 -48.42 17.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 110.282 -178.353 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -52.73 -66.33 0.4 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -178.005 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 87.3 m-85 -74.6 -4.17 35.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.969 -178.278 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.243 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 32.3 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -62.64 -43.01 99.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.27 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -58.11 -40.95 82.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 -56.08 -27.07 52.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -178.879 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 42.9 mm -80.02 -33.15 14.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -179.186 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.716 HD11 ' HB1' ' A' ' 25' ' ' ALA . 52.4 mt -59.73 -47.82 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.524 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -71.65 -14.99 62.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -177.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.71 -33.55 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.263 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -81.62 -23.78 10.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.347 -179.142 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -87.29 6.19 34.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.27 -28.89 13.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.34 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 49.0 mtt -97.92 168.66 10.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -177.822 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.73 159.69 30.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.122 . . . . 0.0 109.989 179.66 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -56.93 -46.5 83.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 -179.307 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmt -57.53 -46.67 83.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 111.049 -179.695 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -65.62 -27.52 68.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.334 -177.692 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.2 t -78.23 -30.87 15.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -178.615 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.2 t -63.7 -47.63 90.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -57.68 -48.18 80.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.332 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.7 tp -55.01 -64.84 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.297 178.803 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 33.5 mm -52.89 -35.51 22.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -176.479 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -64.1 -40.44 96.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.987 -176.807 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.46 -57.0 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.432 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 42.8 mtt -53.3 -45.67 69.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 179.661 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -48.25 -45.3 34.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 110.263 -179.134 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.42 -50.56 11.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -176.914 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 tttt -53.02 -67.18 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 -177.508 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 95.2 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.043 -177.463 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.9 p . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.44 -46.18 76.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.543 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -61.4 -41.01 96.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -177.415 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -57.22 -31.11 65.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -178.297 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.534 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.9 mt -74.83 -36.93 41.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.349 -178.853 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.868 HD11 ' HB1' ' B' ' 25' ' ' ALA . 59.4 mt -54.51 -48.94 69.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.232 179.331 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 -61.22 -21.02 63.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.343 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.534 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.66 -45.83 28.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.877 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 37.2 t -64.07 -25.96 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.77 -0.27 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -178.725 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -95.42 -27.04 15.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.335 -177.918 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.58 170.39 9.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 -178.87 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.91 166.9 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.979 -179.791 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 61.9 t -62.36 -45.72 98.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mtt -59.17 -46.32 88.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 110.961 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.75 -36.04 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -178.932 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 15' ' ' SER . 60.6 t -77.23 -32.69 19.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -177.083 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.0 t -59.96 -39.82 81.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 mm-40 -66.13 -46.0 79.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 178.879 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.48 HD11 ' HB ' ' B' ' 7' ' ' ILE . 5.4 tp -54.22 -57.79 9.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 178.059 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 80.7 mt -57.08 -37.48 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 -177.601 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -66.4 -37.53 85.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 110.029 -177.359 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.5 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -62.96 -59.87 4.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.776 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 46.5 mtt -51.62 -43.94 62.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 -179.472 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -49.62 -46.42 49.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.271 -178.572 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -81.44 -43.6 18.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.298 -176.266 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.5 -65.7 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -177.915 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.406 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 96.9 m-85 -75.05 -5.01 41.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 -179.225 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.799 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.7 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.57 -45.2 92.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.731 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -56.25 -44.74 79.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 -179.592 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -54.97 -25.87 32.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 110.277 -178.346 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.484 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 10.6 mm -82.8 -28.68 8.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 -178.53 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.5 HD11 ' HB3' ' A' ' 25' ' ' ALA . 26.0 mm -60.29 -41.25 86.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 179.519 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mp0 -73.3 -13.77 61.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.318 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.03 -41.42 50.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.038 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 9.8 t -79.14 -17.45 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.438 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 12' ' ' ALA . . . . . 0.406 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -94.05 5.36 51.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.27 179.185 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.37 -24.92 13.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.295 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 7.7 mtt -94.58 169.59 10.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.997 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 15' ' ' SER . . . . . 0.8 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.23 164.16 24.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.968 -179.177 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.7 t -60.58 -43.11 93.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -178.324 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.53 -46.18 77.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 178.768 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 12.9 t0 -66.97 -24.75 66.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 -178.116 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.8 HG23 ' O ' ' B' ' 15' ' ' SER . 91.6 t -78.82 -30.56 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.271 -178.383 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 15.9 t -67.24 -47.54 81.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 178.482 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.0 mt-10 -58.01 -51.25 70.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 36.3 tp -54.11 -64.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 -179.036 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 23' ' ' ILE . . . . . 0.428 HD13 ' HA ' ' B' ' 23' ' ' ILE . 25.4 mm -46.8 -48.27 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 -178.108 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.1 m -59.41 -38.07 79.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -177.416 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.868 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.4 -68.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -178.486 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 52.1 mtt -51.36 -37.74 49.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -178.893 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -52.87 -44.11 66.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -178.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -82.1 -46.28 14.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -178.76 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.08 -66.9 0.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -178.41 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 74.9 m-85 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 -178.671 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmp? -54.38 -46.55 73.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.8 m-20 -57.84 -46.3 84.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -177.516 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 -53.98 -26.83 27.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -177.392 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.458 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 8.9 mm -80.53 -31.23 12.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -178.891 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -61.23 -51.69 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.306 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.72 -18.27 63.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.03 -41.74 49.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -178.175 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.515 HG21 ' CE ' ' B' ' 26' ' ' MET . 29.5 t -70.1 -23.23 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.733 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.66 2.47 56.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.278 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.23 -27.39 14.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -94.15 172.29 8.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 111.002 -179.446 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.422 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -79.61 161.8 25.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 -179.311 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 59.8 t -62.66 -44.81 99.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.344 179.883 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.73 -46.16 89.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -61.51 -30.4 70.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.026 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 15' ' ' SER . 27.5 t -77.65 -35.11 21.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.323 -179.085 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.3 t -59.3 -46.68 92.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 178.431 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 mm-40 -59.84 -43.53 94.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.176 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.5 tt -56.22 -65.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 178.425 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.442 ' HA ' HD13 ' A' ' 23' ' ' ILE . 23.5 mm -47.02 -41.97 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -178.543 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.05 -38.05 89.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.996 -177.803 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.842 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -58.31 -64.74 0.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 179.135 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.8 mtt -50.11 -40.89 47.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -178.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -50.49 -43.76 55.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 0.0 110.324 -179.785 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -79.65 -45.38 19.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 0.0 110.293 -178.438 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.8 tptt -56.39 -65.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -178.396 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 79.6 m-85 -73.85 -1.39 19.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.997 -179.229 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.511 1.132 . . . . 0.0 111.037 179.439 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 39.2 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -57.42 -44.64 84.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.739 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -57.96 -42.93 86.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.142 . . . . 0.0 109.326 -177.917 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.7 mm100 -56.43 -26.8 54.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 110.308 -178.29 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.48 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.8 mm -79.89 -31.79 13.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 -178.462 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.842 HD11 ' HB1' ' A' ' 25' ' ' ALA . 56.8 mt -58.87 -47.96 87.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.271 179.648 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -65.34 -18.1 65.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 -178.89 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.32 -46.25 28.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.822 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -65.01 -20.19 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -95.0 3.42 54.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.51 -27.96 13.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.41 171.49 7.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -177.689 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.24 161.05 27.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.019 -178.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.9 t -55.34 -44.81 77.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.502 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 25.0 mtt -57.11 -46.63 82.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 111.012 -179.39 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -58.19 -31.47 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.543 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 68.9 t -79.95 -32.27 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -177.757 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.5 t -64.43 -47.95 87.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 178.814 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -62.55 -42.73 99.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 178.733 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.82 -61.93 2.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.795 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.6 mm -53.3 -48.47 55.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -54.94 -39.9 69.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -176.869 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.35 -56.6 19.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -178.586 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.515 ' CE ' HG21 ' A' ' 11' ' ' VAL . 50.4 mtt -53.63 -45.41 70.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.831 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 16.8 mm-40 -47.44 -46.35 26.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -178.636 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -48.81 12.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -177.812 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 35.0 tptt -50.66 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -177.83 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 86.1 m-85 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -178.883 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 38.7 p . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mppt? -58.07 -44.61 87.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -178.824 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -59.28 -43.4 92.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -178.118 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 22.6 mm-40 -54.09 -28.98 42.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 -178.416 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.543 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -77.21 -35.79 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.266 -178.881 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.778 HD11 ' HB1' ' B' ' 25' ' ' ALA . 56.4 mt -55.47 -47.57 78.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.709 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -67.79 -15.86 63.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -178.361 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.99 -35.06 59.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.682 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.8 t -80.79 -19.72 11.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.19 -2.42 58.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 179.22 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.69 -26.32 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -178.078 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 56.6 mtt -96.66 168.74 10.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.037 -178.279 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.41 165.43 23.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.937 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.401 ' O ' HG23 ' A' ' 20' ' ' VAL . 76.8 t -61.75 -46.42 96.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.035 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.0 mmt -61.56 -45.83 92.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 111.025 -179.568 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -59.19 -31.91 69.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.859 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.7 t -78.21 -33.12 17.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.271 -177.492 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.401 HG23 ' O ' ' A' ' 16' ' ' VAL . 17.5 t -59.94 -42.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.515 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -63.1 -47.55 82.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 110.294 178.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.412 HD11 HG21 ' B' ' 7' ' ' ILE . 1.1 tt -53.71 -64.1 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 179.559 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 52.0 mt -51.15 -41.74 24.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -178.405 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.5 m -62.77 -40.45 97.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.096 . . . . 0.0 110.044 -175.82 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -55.03 40.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.265 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.404 ' CE ' HG21 ' B' ' 11' ' ' VAL . 58.7 mtt -54.72 -46.66 74.25 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 110.964 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -47.86 -46.23 31.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -178.811 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -78.82 -46.14 19.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.261 -177.04 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 40.6 tptt -55.32 -65.87 0.51 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -178.196 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.82 -2.14 25.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 -179.306 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 178.695 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 25.3 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.1 -45.16 68.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.38 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 35.4 m-20 -59.16 -49.84 76.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -178.587 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -50.91 -28.99 10.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.33 -178.206 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.523 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 47.0 mm -77.88 -32.55 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -177.436 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 43.6 mm -57.66 -49.77 79.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -67.58 -14.46 62.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -178.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.28 -46.72 22.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -178.739 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.404 HG21 ' CE ' ' A' ' 26' ' ' MET . 26.9 t -68.69 -18.85 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.288 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.76 7.9 41.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.277 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.16 -27.43 12.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.328 -179.535 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.09 169.59 10.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 111.023 -178.678 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.45 162.56 26.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.973 -179.849 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.554 ' O ' HG23 ' B' ' 20' ' ' VAL . 85.2 t -58.67 -44.54 90.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.393 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mmt -56.9 -47.74 79.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.687 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.63 -26.54 68.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.328 -177.794 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -84.9 -29.33 6.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -178.044 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 20' ' ' VAL . . . . . 0.554 HG23 ' O ' ' B' ' 16' ' ' VAL . 41.3 t -68.48 -41.0 82.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 179.625 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -66.86 -45.19 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 179.04 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 7.8 tt -53.88 -62.29 1.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 109.326 178.389 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 50.6 mt -50.79 -45.81 28.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -178.618 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -59.73 -37.7 79.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -178.075 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.778 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.54 -62.86 1.55 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 -179.372 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 65.2 mtt -50.5 -42.16 54.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -49.86 -44.07 49.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -179.507 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -80.69 -47.91 13.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -177.596 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -53.85 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -177.856 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -179.247 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.6 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.394 -0.224 . . . . 0.0 110.394 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.3 mtmm -58.37 -46.98 85.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -59.81 -39.27 84.47 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -177.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 -58.06 -26.35 62.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.322 -177.725 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.448 HG21 HD11 ' B' ' 22' ' ' LEU . 12.4 mm -80.03 -35.2 15.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.28 179.758 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.83 HD11 ' HB1' ' B' ' 25' ' ' ALA . 52.5 mt -59.04 -51.59 70.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -178.629 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.17 -17.56 64.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -178.046 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.419 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.3 -37.11 57.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -178.375 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' HE1' ' B' ' 26' ' ' MET . 41.2 t -72.48 -29.9 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 -179.78 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.92 -0.7 49.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.286 -179.505 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -94.38 -28.77 15.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 -179.271 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -99.16 170.63 8.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.032 -179.059 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 162.2 26.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.011 -179.912 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 70.7 t -59.59 -45.83 93.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.149 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -58.07 -46.65 85.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -61.49 -28.47 69.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.322 -178.736 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.3 t -80.13 -30.18 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.257 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 9.6 t -67.43 -35.44 73.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.142 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.0 mm-40 -66.0 -48.11 72.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 178.689 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.9 tp -55.08 -62.33 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 177.819 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 69.6 mt -48.0 -36.72 6.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 -178.019 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -71.68 -39.35 70.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.992 -177.744 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.31 -57.91 10.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.493 ' HE3' HG11 ' B' ' 11' ' ' VAL . 95.5 mtp -53.23 -46.22 69.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.63 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.8 mt-10 -47.73 -45.52 28.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -179.247 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -80.06 -46.29 16.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -176.43 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -56.67 -64.64 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.132 . . . . 0.0 109.268 -178.161 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.426 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 76.3 m-85 -73.47 -1.99 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.736 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.544 1.153 . . . . 0.0 111.028 178.976 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.5 p . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 4' ' ' LYS . . . . . 0.402 ' O ' HG12 ' B' ' 8' ' ' ILE . 0.1 OUTLIER -55.4 -44.56 76.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 178.894 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -57.81 -43.45 85.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -176.839 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -28.43 65.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 -178.919 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 49.5 mt -78.56 -30.31 15.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -178.644 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.402 ' CD1' ' HG3' ' A' ' 26' ' ' MET . 46.2 mm -58.83 -50.99 77.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -179.868 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -73.02 -15.1 61.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.54 -33.93 62.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -178.379 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.493 HG11 ' HE3' ' A' ' 26' ' ' MET . 25.7 t -79.59 -27.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 109.272 179.568 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 12' ' ' ALA . . . . . 0.426 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -85.47 2.19 45.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.261 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.67 -26.55 15.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 -179.637 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtm -97.26 169.19 9.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 111.01 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.42 159.63 29.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.025 -178.685 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.5 t -55.21 -45.39 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 12.7 mtm -54.96 -46.59 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 111.048 -179.287 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -61.43 -26.59 67.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -178.239 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 59.6 t -82.69 -29.28 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -177.827 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 69.3 t -69.33 -42.94 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 177.627 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.3 mt-10 -67.08 -44.55 79.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 110.269 178.194 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.448 HD11 HG21 ' A' ' 7' ' ' ILE . 9.3 tt -54.0 -62.81 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 178.847 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 11.3 mm -48.38 -51.55 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.413 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -55.0 -37.35 66.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.996 -178.064 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.83 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.81 -66.13 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.012 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.484 ' HE1' HG21 ' A' ' 11' ' ' VAL . 90.0 mtp -50.2 -40.51 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.966 -178.829 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -50.92 -43.89 60.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -179.525 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.15 -47.2 16.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -178.555 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.5 tptt -54.91 -66.01 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -178.311 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 111.006 -178.593 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.08 -44.72 96.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.24 -41.72 76.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -178.838 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -58.02 -27.25 63.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.325 -178.187 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.422 ' HB ' HD11 ' B' ' 22' ' ' LEU . 39.5 mm -79.46 -30.24 13.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.275 -179.621 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.424 HD11 ' HB3' ' B' ' 25' ' ' ALA . 39.3 mm -60.8 -50.94 78.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.319 -178.496 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.42 -18.21 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 -178.881 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.55 -33.98 60.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -178.921 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.9 t -81.46 -19.23 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.746 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.96 1.5 56.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.236 178.665 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.38 -23.08 14.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 13.7 mtt -92.56 169.18 10.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.996 -178.381 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.91 160.11 26.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.632 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.4 t -55.43 -45.94 78.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.357 -179.811 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.5 mmt -58.31 -45.74 87.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 -179.717 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -59.29 -25.76 64.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -177.704 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.9 t -84.22 -40.26 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -178.702 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.9 t -59.34 -38.16 73.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -69.17 -44.23 72.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.277 179.705 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 18.2 tp -54.5 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 179.783 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -52.08 -47.14 43.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -178.431 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -55.92 -39.66 71.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 110.015 -178.774 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.756 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.2 -65.22 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.812 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -49.18 -40.12 31.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -177.597 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -50.32 -46.43 55.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.337 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -80.29 -48.42 13.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.29 -178.789 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.4 tptt -49.55 -66.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.282 -178.131 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.4 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 78.6 m-85 -73.31 -10.58 59.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.982 -178.742 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.143 . . . . 0.0 111.004 179.073 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 37.7 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -45.66 71.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 179.865 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -61.58 -44.48 96.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -177.753 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -55.15 -29.85 58.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -178.348 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.552 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 61.9 mt -77.05 -34.64 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -178.015 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.756 HD11 ' HB1' ' A' ' 25' ' ' ALA . 60.1 mt -55.19 -46.81 77.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 178.73 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -63.05 -19.2 64.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -178.878 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.552 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.19 -43.94 40.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.724 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.4 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.2 t -67.99 -17.9 22.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.625 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.82 -4.78 49.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.81 -23.15 17.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -178.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.6 mtp -102.4 171.56 7.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.091 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 15' ' ' SER . . . . . 0.405 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.49 164.56 23.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.014 -179.763 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.594 ' O ' HG23 ' B' ' 20' ' ' VAL . 76.3 t -60.99 -46.29 96.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.525 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 13.4 mtt -58.88 -46.28 88.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 -179.799 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -59.3 -30.1 68.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.259 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 15' ' ' SER . 51.3 t -82.85 -28.7 8.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -177.53 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 20' ' ' VAL . . . . . 0.594 HG23 ' O ' ' B' ' 16' ' ' VAL . 56.0 t -68.22 -38.9 80.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.267 179.239 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.9 mt-10 -65.58 -46.42 79.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 179.279 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.422 HD11 ' HB ' ' A' ' 7' ' ' ILE . 17.2 tp -54.39 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.339 177.829 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 63.2 mt -50.71 -39.45 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.35 -178.402 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.4 m -65.78 -38.55 89.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.035 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.424 ' HB3' HD11 ' A' ' 8' ' ' ILE . . . -59.48 -54.79 42.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.296 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.484 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -54.78 -47.8 73.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.529 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -46.01 -46.59 16.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -178.779 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -80.15 -48.04 13.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 -176.819 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.0 tptt -51.75 -64.3 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 87.4 m-85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 111.0 -178.952 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 31.6 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -46.25 72.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 179.754 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -58.55 -45.89 87.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -177.808 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -52.22 -28.58 19.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 110.275 -178.734 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 86.3 mt -82.13 -30.08 9.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 -178.746 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.418 ' CD1' ' HG3' ' B' ' 26' ' ' MET . 49.6 mm -64.69 -51.05 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.56 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -16.96 64.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 -178.511 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.1 56.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -178.531 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.47 HG21 ' CE ' ' B' ' 26' ' ' MET . 43.5 t -74.07 -26.29 20.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 109.257 178.852 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.0 14.88 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 179.79 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.53 -27.83 9.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 179.766 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -94.26 171.46 8.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.017 -179.231 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.557 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -77.73 164.61 25.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.963 -178.508 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.8 t -56.93 -44.59 82.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -178.242 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.88 -45.55 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.17 . . . . 0.0 110.977 -179.874 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -63.06 -28.84 70.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 -178.796 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.557 HG23 ' O ' ' A' ' 15' ' ' SER . 67.9 t -79.93 -30.04 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -178.664 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.2 t -67.7 -43.07 86.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.039 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -61.62 -46.86 88.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.642 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.502 HD11 HG21 ' B' ' 7' ' ' ILE . 6.9 tt -54.1 -64.83 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 179.614 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -46.7 -49.26 6.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -178.589 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.4 m -59.69 -37.0 77.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 110.018 -177.32 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.795 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -59.01 -69.02 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -178.008 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.9 mtt -50.97 -35.28 32.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 -178.316 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -56.0 -44.42 78.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.265 -178.524 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -82.3 -45.67 14.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.311 -179.465 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 tptt -52.48 -67.54 0.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 0.0 109.309 -178.803 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -73.31 -5.82 42.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 111.005 -178.468 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.113 . . . . 0.0 111.024 179.706 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.2 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.412 -0.218 . . . . 0.0 110.412 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 179.635 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -58.45 -41.51 85.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.265 -177.146 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -56.34 -29.27 61.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 110.297 -178.726 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.502 HG21 HD11 ' A' ' 22' ' ' LEU . 12.2 mt -81.02 -32.81 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 -179.257 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.795 HD11 ' HB1' ' A' ' 25' ' ' ALA . 50.5 mt -59.44 -49.2 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.593 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -17.8 63.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.28 -178.211 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.13 -36.01 59.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.598 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -76.45 -17.21 15.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.869 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -96.73 7.04 47.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.272 178.524 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.65 -27.71 11.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 -178.146 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 23.2 mtt -100.64 170.01 8.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 -176.918 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.87 162.99 27.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.019 -178.107 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.507 ' O ' HG23 ' B' ' 20' ' ' VAL . 80.2 t -57.25 -46.79 85.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.475 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mtt -59.06 -47.48 85.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.998 179.822 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -60.55 -31.5 70.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.278 -179.528 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 25.0 t -78.06 -33.56 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 -177.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 20' ' ' VAL . . . . . 0.507 HG23 ' O ' ' B' ' 16' ' ' VAL . 24.5 t -60.16 -48.17 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -58.49 -48.9 79.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 179.501 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 tt -55.03 -66.05 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.347 179.764 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -50.1 -38.56 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.33 -177.638 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.85 -40.2 96.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 110.046 -176.025 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.13 -57.76 11.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.456 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.47 ' CE ' HG21 ' A' ' 11' ' ' VAL . 42.8 mtt -54.16 -45.52 72.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.983 178.855 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -48.83 -49.1 40.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 -178.721 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -50.61 15.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 -177.728 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.79 -69.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -177.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.4 m-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -177.242 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.8 p . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.4 mtmt -62.85 -36.95 84.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -58.81 -44.24 90.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -178.655 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -53.86 -29.27 40.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 -179.684 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 26.4 mm -79.11 -30.1 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.346 -177.603 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.3 mm -61.15 -47.9 91.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -71.1 -17.32 62.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.308 -179.336 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.47 -31.12 60.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -178.126 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.418 HG21 ' CE ' ' B' ' 26' ' ' MET . 25.0 t -83.89 -26.19 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.343 179.816 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.414 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -92.23 13.7 18.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.59 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.41 -28.4 8.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.81 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 59.9 mtt -94.42 168.28 10.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 111.04 -177.783 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.65 160.48 32.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.025 -179.489 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 53.2 t -57.72 -44.52 85.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.644 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmt -55.88 -45.04 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -178.787 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -61.08 -29.71 69.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -178.671 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.7 t -80.2 -31.51 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -178.12 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.8 t -65.3 -53.26 42.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 178.035 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.7 mm-40 -56.29 -46.01 79.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 110.309 179.358 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.8 tp -54.14 -66.02 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.092 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -46.47 -45.16 6.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -178.57 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.2 m -60.4 -38.32 83.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 110.001 -177.455 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.82 -66.88 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -178.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.423 ' CE ' HG21 ' B' ' 11' ' ' VAL . 55.8 mtt -48.56 -39.78 24.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 -177.739 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -52.37 -48.23 65.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -78.58 -45.24 22.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -178.242 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.9 tptt -52.4 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -178.743 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -75.32 -0.17 18.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -178.924 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 178.475 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 19.3 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.369 -0.234 . . . . 0.0 110.369 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -53.83 -46.6 71.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.229 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -60.83 -49.26 78.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.349 -178.151 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 32.4 mm-40 -51.18 -28.21 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 110.285 -177.567 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.8 mt -80.29 -33.9 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -176.28 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.2 mm -57.28 -42.92 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.261 179.582 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -76.36 -18.49 58.87 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.388 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.11 59.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.078 . . . . 0.0 109.341 -178.666 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.423 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.2 t -78.63 -22.51 13.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.697 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.83 0.16 57.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 109.292 179.238 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.94 -22.75 15.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.328 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -98.23 169.41 9.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -178.494 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.01 161.07 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.998 -179.502 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.0 t -61.4 -46.0 97.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.69 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 19.6 mtt -57.2 -47.33 81.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -59.73 -31.7 69.87 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.284 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 28.8 t -78.32 -29.21 15.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 -176.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 8.4 t -65.56 -36.84 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.25 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.0 mm-40 -66.66 -51.2 58.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.5 tp -54.01 -61.34 2.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 177.139 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 41.2 mt -47.72 -39.59 7.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -178.892 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.4 m -68.8 -39.35 80.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.021 -176.063 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.247 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' A' ' 11' ' ' VAL . 58.0 mtt -51.55 -43.83 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 111.005 -179.364 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -50.08 -44.7 52.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.297 -179.206 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -77.84 -48.47 16.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -178.3 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tpmt? -53.42 -68.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -178.119 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 30' ' ' PHE . . . . . 0.414 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 98.1 m-85 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.432 1.082 . . . . 0.0 111.013 -177.927 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.9 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mtmt -56.66 -46.74 80.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.805 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -57.6 -42.84 84.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 -178.438 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.6 mm-40 -57.29 -29.47 63.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.314 -178.371 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.551 ' HB ' HD21 ' B' ' 22' ' ' LEU . 8.5 mm -77.45 -32.45 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 -177.785 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -57.69 -48.57 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 109.36 179.448 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -72.04 -10.49 59.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.248 -178.003 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -79.15 -38.59 35.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -177.845 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.415 HG11 ' CE ' ' B' ' 26' ' ' MET . 49.6 t -78.09 -27.29 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 179.767 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.41 -0.36 45.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.107 . . . . 0.0 109.337 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.12 -28.92 14.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.422 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 49.6 mtt -100.32 169.36 9.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -177.892 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.532 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.52 162.64 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 110.018 -179.449 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 57.8 t -59.59 -45.04 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.258 -178.62 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -55.79 -48.93 74.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -178.88 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -63.22 -30.29 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -178.103 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 15' ' ' SER . 56.0 t -77.28 -34.0 20.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.267 -177.365 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.2 t -57.88 -47.13 87.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -60.67 -47.72 84.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.3 tt -53.65 -65.02 0.64 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 178.89 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.475 HD13 ' HA ' ' A' ' 23' ' ' ILE . 22.9 mm -51.05 -35.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -178.142 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -66.1 -37.39 85.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.994 -176.749 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.03 -60.46 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 178.768 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.49 ' HE3' HG11 ' B' ' 11' ' ' VAL . 93.6 mtp -50.22 -40.56 47.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -51.16 -54.03 29.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.265 -179.097 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -73.37 -47.64 40.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.277 -177.684 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.29 -69.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 94.5 m-85 -74.75 -0.56 18.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.969 -177.812 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.118 . . . . 0.0 111.022 178.513 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.1 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 1.9 mtpm? -54.87 -48.11 73.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.316 178.802 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -57.25 -44.74 84.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -178.55 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -52.78 -29.04 25.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -177.653 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 50.6 mm -80.19 -31.7 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -178.236 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.7 mm -60.76 -49.82 82.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 109.337 -179.699 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.54 -15.55 60.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.263 -177.653 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -40.18 47.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.49 HG11 ' HE3' ' A' ' 26' ' ' MET . 46.2 t -70.66 -29.73 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.6 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.08 3.4 30.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 179.893 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.08 -27.06 13.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.84 169.18 10.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -177.744 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.05 159.84 27.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 -179.266 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 16' ' ' VAL . . . . . 0.421 ' O ' HG23 ' B' ' 20' ' ' VAL . 66.1 t -54.71 -44.24 69.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.328 -179.836 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.01 -47.73 77.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.286 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -61.38 -27.9 68.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -178.558 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 56.1 t -80.38 -29.82 12.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -177.911 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 20' ' ' VAL . . . . . 0.421 HG23 ' O ' ' B' ' 16' ' ' VAL . 53.3 t -70.7 -47.66 62.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 178.589 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -57.68 -46.96 83.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 178.374 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.551 HD21 ' HB ' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -56.75 -66.33 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.313 179.1 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 56.7 mt -47.62 -36.18 4.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 -177.576 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -69.82 -40.38 75.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.567 1.167 . . . . 0.0 110.034 -177.126 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.58 -63.09 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 109.335 -179.016 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.415 ' CE ' HG11 ' A' ' 11' ' ' VAL . 93.1 mtp -49.75 -41.9 45.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.976 -177.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -50.58 -45.69 57.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -178.833 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -81.73 -48.6 11.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 -177.424 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.69 -66.06 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -178.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.9 m-85 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.118 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 15.7 mtmt -61.54 -44.63 96.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 -178.885 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -57.73 -42.48 83.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 -178.015 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -57.81 -27.5 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.296 -177.919 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 50.5 mm -78.84 -30.53 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -178.491 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.815 HD11 ' HB1' ' B' ' 25' ' ' ALA . 45.7 mt -59.47 -46.82 92.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 178.811 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -66.79 -20.42 65.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.321 -178.001 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.33 -34.37 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 -179.55 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -80.47 -19.84 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.04 7.36 40.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.72 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.51 -24.79 13.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 -179.146 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtt -94.39 168.75 10.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 111.036 -178.487 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.708 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.66 163.39 23.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.021 -179.662 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.2 t -59.81 -43.64 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 26.8 mtm -60.11 -46.81 88.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 179.592 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -60.39 -29.28 68.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 -179.203 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 15' ' ' SER . 94.6 t -77.25 -37.41 25.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.236 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -58.92 -51.36 73.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 178.576 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -55.04 -44.21 74.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.245 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -56.58 -69.12 0.16 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.408 ' HA ' HD13 ' A' ' 23' ' ' ILE . 28.3 mm -45.69 -43.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -178.379 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -59.76 -41.06 90.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 109.988 -178.399 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.792 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.43 -61.49 2.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.736 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 92.1 mtp -51.34 -40.53 59.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.964 -179.125 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -49.51 -47.02 49.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.29 -179.605 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -75.71 -50.36 15.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 110.34 -179.074 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.95 -66.07 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -178.1 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 78.0 m-85 -73.18 -2.78 23.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 -178.538 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.991 178.849 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.5 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 4' ' ' LYS . . . . . 0.42 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.2 OUTLIER -58.24 -43.83 87.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.35 -179.633 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.8 m-20 -59.95 -40.62 89.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.282 -178.914 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 37.9 mm-40 -63.12 -25.78 68.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -178.246 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.42 HD12 ' HA ' ' B' ' 4' ' ' LYS . 72.2 mt -77.01 -31.74 18.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.004 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 8' ' ' ILE . . . . . 0.792 HD11 ' HB1' ' A' ' 25' ' ' ALA . 57.0 mt -61.23 -50.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 179.65 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -68.02 -15.84 63.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.29 -179.164 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 10' ' ' ALA . . . . . 0.403 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.15 -42.01 39.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.834 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 34.1 t -74.34 -20.22 17.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 -177.957 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.12 7.82 35.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.344 179.207 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.96 -28.1 12.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -178.382 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.69 170.28 9.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -178.782 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 160.42 27.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 110.034 -178.903 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.7 t -55.49 -45.78 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 109.251 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.4 mmt -54.39 -46.03 73.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -62.04 -31.0 71.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -178.495 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 67.1 t -77.86 -30.25 16.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -178.2 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.3 -43.5 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 178.082 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -64.98 -44.84 88.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.264 178.243 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -64.0 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.156 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 70.6 mt -48.97 -48.53 16.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -178.797 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -56.85 -38.81 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -177.867 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.815 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.95 -66.64 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -178.527 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 57.9 mtt -49.68 -42.0 44.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 111.03 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -48.67 -44.65 37.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.282 -179.073 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -80.3 -50.84 9.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.318 -179.304 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 tptp -48.55 -64.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 -178.048 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 70.9 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.992 -177.387 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 37.0 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HD3' HD13 ' B' ' 22' ' ' LEU . 17.9 mmtt -59.34 -46.55 88.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.096 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 -42.6 78.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 -178.917 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.58 -27.33 66.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -177.606 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.413 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 92.9 mt -76.32 -30.5 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -178.868 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.6 mm -60.22 -51.06 77.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.288 178.185 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.5 mt-10 -64.79 -17.8 64.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -178.511 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.48 -35.9 58.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -178.411 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' VAL . . . . . 0.578 HG21 ' CE ' ' B' ' 26' ' ' MET . 30.3 t -76.33 -23.76 15.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.827 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.43 1.8 54.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 178.354 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.89 -26.96 11.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 -179.127 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 55.0 mtt -96.45 169.02 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 -177.917 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.05 160.84 23.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 109.979 -179.496 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.2 t -55.21 -45.46 77.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.21 -46.07 68.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 -179.243 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -60.55 -33.57 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -178.785 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 84.0 t -77.81 -29.33 15.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 -177.655 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 13.8 t -67.39 -42.46 87.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.872 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.35 -50.73 72.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 178.728 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' B' ' 7' ' ' ILE . 10.0 tp -53.06 -63.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 179.47 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.525 HG22 ' OE1' ' A' ' 27' ' ' GLU . 97.4 mt -46.76 -47.95 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -178.587 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 m -58.51 -37.61 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.007 -177.479 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.48 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -178.721 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' B' ' 11' ' ' VAL . 49.5 mtt -51.91 -42.63 62.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 111.045 -178.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLU . . . . . 0.525 ' OE1' HG22 ' A' ' 23' ' ' ILE . 10.8 mt-10 -50.46 -46.3 56.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 110.291 -179.556 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -78.75 -46.87 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -177.425 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.53 -65.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.283 -178.322 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' PHE . . . . . 0.429 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 92.4 m-85 -74.4 -3.12 28.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.206 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 178.078 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 42.9 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -45.08 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.424 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -57.33 -44.54 84.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 -177.019 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.67 -25.47 62.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 -177.31 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 7' ' ' ILE . . . . . 0.46 ' HB ' HD11 ' A' ' 22' ' ' LEU . 23.0 mm -80.33 -29.47 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -178.3 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 27.4 mm -62.68 -49.45 83.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.762 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -70.11 -17.94 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -178.246 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.98 32.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 11' ' ' VAL . . . . . 0.429 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 14.1 t -67.43 -23.04 29.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.304 -178.162 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 12' ' ' ALA . . . . . 0.407 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -92.75 -4.96 52.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 -178.438 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.36 -24.96 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -178.295 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -102.0 173.23 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.045 -178.568 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.94 159.82 22.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.986 -178.334 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.7 t -55.71 -44.1 75.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.65 -46.15 67.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 -178.585 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -63.08 -29.77 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.285 -178.688 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 98.0 t -80.2 -29.13 12.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 25.0 t -68.46 -34.08 63.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.093 . . . . 0.0 109.26 179.336 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.73 -46.85 70.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.272 179.167 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 22' ' ' LEU . . . . . 0.488 HD13 ' HD3' ' A' ' 4' ' ' LYS . 13.6 tp -53.78 -57.33 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 177.325 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 51.8 mt -53.41 -40.88 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 -177.773 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.53 -37.4 86.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.933 -177.124 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.75 0.48 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -178.676 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 26' ' ' MET . . . . . 0.578 ' CE ' HG21 ' A' ' 11' ' ' VAL . 46.9 mtt -49.93 -39.68 40.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 111.015 -178.841 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -53.62 -46.48 70.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.263 -179.003 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -45.07 19.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 -177.602 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -69.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -178.266 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 30' ' ' PHE . . . . . 0.455 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.5 m-85 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.99 -177.572 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.429 -0.212 . . . . 0.0 110.429 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.4 mppt? -61.65 -38.47 87.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -59.04 -43.88 91.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.191 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 56.2 mm-40 -56.62 -26.71 56.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 110.293 -178.294 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ILE . . . . . 0.563 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -78.71 -32.55 16.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -178.878 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ILE . . . . . 0.734 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.1 mt -59.32 -48.9 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 178.14 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 mt-10 -65.39 -14.05 60.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.95 -44.52 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.762 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.5 t -68.49 -25.51 31.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.34 5.4 34.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 -179.563 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.25 -29.4 12.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.149 . . . . 0.0 109.358 -179.107 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.68 170.62 8.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 111.026 -179.216 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.98 166.76 21.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.02 -178.199 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 74.1 t -60.9 -46.38 96.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.549 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.0 mtt -58.08 -46.74 84.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 111.049 179.394 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 18.6 t70 -58.84 -34.91 72.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.3 t -76.58 -31.17 19.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -176.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.4 t -62.67 -40.49 88.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 178.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 56.6 mm-40 -64.21 -49.19 72.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.353 179.61 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 16.0 tp -55.28 -63.88 1.02 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 178.099 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ILE . . . . . 0.421 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.3 mm -47.44 -40.55 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -178.429 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -66.43 -40.08 89.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.977 -177.007 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.21 -56.17 21.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 179.699 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.0 mtp -53.44 -46.01 69.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.044 179.419 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -46.77 -48.61 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.356 -178.809 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -77.93 -46.83 20.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.328 -177.337 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -52.44 -66.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -178.661 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.35 -2.46 25.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.961 -178.917 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 178.192 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 22.8 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.425 -0.213 . . . . 0.0 110.425 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -61.22 -38.75 87.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 177.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -57.57 -42.66 83.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -178.437 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 28.4 mm-40 -57.52 -27.33 62.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -178.512 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.1 mm -79.32 -29.3 13.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.291 -178.402 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 44.0 mm -60.7 -48.85 86.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 179.189 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 52.6 mt-10 -74.43 -11.34 60.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 1.167 . . . . 0.0 110.304 -178.409 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.4 38.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -178.196 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -71.95 -28.23 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.128 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.67 4.83 23.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.259 -179.707 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -25.42 16.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.538 1.149 . . . . 0.0 109.296 -179.092 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.19 170.22 9.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -178.88 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.04 159.91 26.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.677 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 69.8 t -53.56 -46.53 60.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 32.7 mtt -57.89 -47.01 84.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 -179.745 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -58.73 -34.88 71.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.204 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.6 t -77.01 -31.53 18.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -177.031 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.4 t -64.08 -44.13 97.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.059 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -60.88 -46.82 89.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 178.924 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 27.4 tp -56.27 -65.59 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.319 179.004 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 26.8 mm -46.25 -42.97 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -178.44 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.28 -39.3 94.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 -178.405 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.734 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.83 -65.35 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.379 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 56.1 mtt -48.53 -41.21 29.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.005 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -49.45 -44.21 45.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.792 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -80.71 -48.25 12.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -177.27 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 2.1 tpmt? -53.93 -64.84 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -178.345 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 80.1 m-85 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 111.039 -179.064 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 32.1 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.044 -0.354 . . . . 0.0 110.044 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -104.5 59.88 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.521 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 35.2 p -82.86 158.75 22.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.378 179.802 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -44.05 76.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -60.15 -44.15 95.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -178.442 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -53.36 -29.39 34.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -178.703 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.521 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 41.1 mm -77.94 -34.58 19.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -178.313 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.838 HD11 ' HB1' ' B' ' 25' ' ' ALA . 54.9 mt -57.32 -47.36 84.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.782 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -65.18 -17.33 64.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.35 -178.226 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.35 51.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 -179.532 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.34 -28.6 39.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 179.721 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.31 11.38 16.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.243 -178.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.46 -30.06 11.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -178.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.3 mpp? -103.31 171.8 7.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.395 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.65 162.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 -179.434 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.9 t -56.57 -45.69 82.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.257 -178.355 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.42 -45.51 80.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -178.411 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -61.68 -27.08 68.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.704 HG23 ' O ' ' A' ' 15' ' ' SER . 49.0 t -82.71 -27.93 8.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -177.153 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.3 t -67.09 -39.19 82.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -67.03 -47.23 72.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tp -53.75 -61.06 2.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 178.224 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -56.57 -38.36 56.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 109.334 -176.914 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -60.21 -41.84 93.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 -178.397 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.2 -55.19 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.437 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.538 ' CE ' HG21 ' B' ' 11' ' ' VAL . 48.7 mtt -54.89 -43.59 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.642 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -49.45 -49.19 46.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 -179.408 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -75.76 -48.83 20.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -177.866 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -52.22 -67.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -178.296 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.733 ' O ' HG23 ' A' ' 32' ' ' VAL . 97.2 m-85 -74.43 -1.93 23.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -178.427 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.68 51.08 8.22 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.533 1.145 . . . . 0.0 110.949 178.552 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.733 HG23 ' O ' ' A' ' 30' ' ' PHE . 98.4 t -125.42 67.34 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 177.382 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 85.8 p -116.3 72.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.213 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -140.85 66.26 1.38 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.496 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -165.57 74.94 0.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.292 179.051 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 52.73 59.68 4.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.981 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.981 -0.377 . . . . 0.0 109.981 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 14.0 mt -99.05 59.3 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -178.792 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 28.4 p -87.23 158.45 19.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.41 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' LYS . . . . . 0.488 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.0 OUTLIER -55.36 -46.11 76.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.44 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -59.23 -43.27 92.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -178.095 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 -57.03 -27.39 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -178.176 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.488 HD12 ' HA ' ' B' ' 4' ' ' LYS . 15.6 mt -80.59 -29.14 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.19 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 46.0 mm -60.09 -48.84 86.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -66.52 -17.88 65.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.77 -36.07 59.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -178.804 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.538 HG21 ' CE ' ' A' ' 26' ' ' MET . 31.7 t -78.56 -17.63 13.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 -179.707 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 12' ' ' ALA . . . . . 0.44 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -98.86 6.8 46.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 179.51 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.66 -26.7 13.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.328 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.0 mtm -90.24 170.1 10.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 111.0 -179.567 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' SER . . . . . 0.586 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -77.47 161.17 28.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 -178.618 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 60.5 t -59.45 -43.85 91.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -177.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.7 mmt -60.04 -46.77 88.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.976 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -59.08 -32.33 69.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.638 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.586 HG23 ' O ' ' B' ' 15' ' ' SER . 89.7 t -77.7 -34.29 19.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.347 -177.878 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.9 t -61.43 -47.22 94.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 178.905 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -60.95 -44.78 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.472 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.402 ' O ' ' HB3' ' B' ' 25' ' ' ALA . 6.9 tt -56.16 -64.77 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.817 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.9 mm -47.26 -45.01 8.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -62.42 -37.12 84.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.984 -177.752 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.838 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.41 -66.84 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -50.04 -40.01 43.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 0.0 111.017 -179.591 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -50.31 -45.39 54.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 -179.193 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -80.08 -48.52 13.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -178.374 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.3 -67.09 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.326 -178.637 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -74.53 -4.36 36.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.142 . . . . 0.0 110.976 -178.436 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.61 51.01 8.16 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.981 179.877 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.581 HG13 ' O ' ' B' ' 32' ' ' VAL . 8.9 p -92.25 48.78 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.307 179.745 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 19.2 p -102.0 103.39 14.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.968 -178.788 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -117.65 63.43 0.74 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 179.643 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 51.59 81.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.096 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.15 69.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 178.676 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.019 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.3 mt -101.88 59.01 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 23.8 p -80.07 159.05 26.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 110.384 179.831 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.54 -43.94 76.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.808 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -59.36 -47.07 86.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -178.808 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 -55.53 -26.41 42.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.256 -177.856 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.54 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.0 mm -79.26 -31.76 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 -178.414 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 42.3 mm -58.15 -50.36 78.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.711 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.37 -16.94 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 110.286 -179.583 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.62 -43.05 39.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.281 -178.755 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.508 HG21 ' CE ' ' B' ' 26' ' ' MET . 18.9 t -72.34 -19.34 19.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.068 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.45 12.22 25.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 178.61 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.99 -29.05 9.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.775 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.82 173.31 7.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 -179.256 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.414 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -75.57 166.5 23.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 178.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.7 t -65.24 -44.69 95.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.784 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -58.74 -46.79 86.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.978 -179.658 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -57.39 -37.16 72.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 15' ' ' SER . 61.4 t -76.16 -32.3 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -177.374 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 8.9 t -62.11 -46.09 97.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 178.759 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -57.0 -44.04 82.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.273 178.761 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.484 HD11 HG21 ' B' ' 7' ' ' ILE . 8.1 tt -56.28 -67.41 0.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 178.667 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.9 mm -47.81 -38.56 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 -177.714 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -67.78 -39.57 84.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.001 -177.425 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.619 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -58.1 -63.56 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 -178.723 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.424 ' HG3' HD13 ' B' ' 8' ' ' ILE . 59.2 mtt -49.52 -43.5 45.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 111.0 -179.397 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -49.52 -47.82 48.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.3 -178.882 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -79.09 -50.83 10.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.299 -177.418 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -65.19 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -178.151 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.4 ' O ' HG23 ' A' ' 32' ' ' VAL . 63.8 m-85 -73.76 -6.27 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 -178.562 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.94 57.88 10.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.602 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.554 HG12 ' O ' ' A' ' 32' ' ' VAL . 48.0 t -135.82 73.85 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 0.761 . . . . 0.0 109.289 179.185 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.451 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 87.3 p -121.35 70.76 0.94 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.984 -179.665 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.451 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 178.32 94.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.501 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -164.87 75.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.779 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.22 130.77 3.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.12 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.163 . . . . 0.0 109.32 179.986 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 14.8 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.3 mt -101.55 59.01 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 179.826 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 35.0 p -80.11 158.6 26.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.432 -179.539 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -42.51 76.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 179.797 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 44.0 m-20 -61.11 -40.3 93.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -177.383 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -58.83 -27.03 64.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -178.523 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.484 HG21 HD11 ' A' ' 22' ' ' LEU . 28.9 mm -79.37 -32.56 14.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -179.281 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.619 HD11 ' HB3' ' A' ' 25' ' ' ALA . 15.9 mm -58.6 -49.29 83.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.522 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -69.9 -15.28 63.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 110.308 -178.473 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.48 -45.69 24.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.438 HG13 HG21 ' B' ' 19' ' ' VAL . 23.6 t -72.93 -16.6 17.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.323 -178.203 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.1 -9.57 50.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.33 179.031 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.99 -27.09 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 109.335 -178.425 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.8 mtp -84.61 169.56 14.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.4 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 15' ' ' SER . . . . . 0.474 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -80.43 162.19 24.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.016 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 87.8 t -61.23 -46.25 96.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.586 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 9.9 mtp -61.07 -47.25 87.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.99 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 t70 -56.5 -32.81 65.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -178.852 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.474 HG23 ' O ' ' B' ' 15' ' ' SER . 54.3 t -78.33 -42.53 26.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 -178.295 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.3 t -55.06 -45.12 76.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.658 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 29.2 mm-40 -59.8 -49.53 77.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.2 tp -53.84 -64.36 0.85 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.273 179.562 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 23' ' ' ILE . . . . . 0.4 ' HA ' HD13 ' B' ' 23' ' ' ILE . 28.5 mm -47.97 -48.32 12.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 -178.308 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.8 m -57.49 -39.12 75.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.965 -176.322 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.74 -60.14 4.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 -179.279 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.508 ' CE ' HG21 ' A' ' 11' ' ' VAL . 47.8 mtt -52.93 -44.05 66.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 -179.874 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -50.82 -45.18 59.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.242 -177.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 tt0 -81.05 -41.82 22.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -177.064 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -59.05 -65.17 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -177.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 94.3 m-85 -74.99 -3.3 31.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.057 -179.839 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.73 54.73 8.81 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.499 1.125 . . . . 0.0 111.06 179.427 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.547 HG13 ' O ' ' B' ' 32' ' ' VAL . 11.9 p -114.89 60.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 0.777 . . . . 0.0 109.297 179.442 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 25.8 p -152.82 160.75 43.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.982 -179.683 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 62.06 93.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.353 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.7 78.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 -179.832 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.99 144.41 0.45 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.261 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.915 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 95.3 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -104.52 60.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.336 179.769 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.0 p -95.62 159.05 15.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 110.395 -179.664 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -45.54 80.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -179.21 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -59.88 -44.48 94.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -178.502 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 16.9 mm-40 -56.67 -27.32 58.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 -178.176 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.561 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.4 mt -77.72 -33.73 19.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.323 -178.358 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.793 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.5 mt -56.44 -47.82 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.284 178.701 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 62.6 mt-10 -64.2 -16.31 61.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 -178.519 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.561 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.34 -44.67 28.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.328 179.776 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -64.6 -27.79 43.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.837 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.87 5.86 20.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -178.656 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.44 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -98.15 -28.7 13.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.335 -179.844 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -102.29 171.07 7.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.005 -178.279 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.26 166.49 21.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -178.341 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 78.1 t -57.35 -43.65 82.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.525 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.47 -45.65 76.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.908 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.4 t0 -56.35 -33.93 66.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 -179.878 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.8 t -77.33 -35.12 21.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -61.02 -48.81 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -60.2 -49.34 78.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.33 -179.57 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.418 ' O ' ' HB3' ' A' ' 25' ' ' ALA . 5.0 tp -53.98 -64.12 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.8 mm -47.21 -49.79 7.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.44 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.0 -38.21 72.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -176.916 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 22' ' ' LEU . . . -58.38 -57.04 14.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.633 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.567 ' CE ' HG21 ' B' ' 11' ' ' VAL . 41.9 mtt -52.16 -45.45 65.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 111.004 -179.428 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -48.56 -45.1 37.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -79.62 -44.8 20.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.309 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -55.52 -65.7 0.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -178.116 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.519 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 96.3 m-85 -74.28 -5.0 39.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 111.048 -178.927 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 51.19 61.35 6.29 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.461 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.57 HG12 ' O ' ' A' ' 32' ' ' VAL . 79.6 t -126.46 65.14 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 0.786 . . . . 0.0 109.337 178.822 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 94.8 p -116.58 103.96 10.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.018 178.874 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -176.2 94.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -179.818 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.23 93.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.273 -179.897 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.87 151.44 0.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 178.222 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.185 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 9.4 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 13.3 mt -99.94 58.52 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.584 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 31.2 p -74.83 162.26 28.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.705 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -38.14 86.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -58.95 -45.35 90.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.077 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 9.4 mm100 -53.26 -29.55 33.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.168 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.454 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 12.3 mm -77.96 -32.16 17.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -178.601 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 49.8 mm -59.42 -50.49 79.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.02 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.07 -16.9 64.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -178.357 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.454 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.12 -39.8 60.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.515 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.567 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.0 t -70.44 -24.91 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.166 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 12' ' ' ALA . . . . . 0.519 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -90.16 9.21 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.464 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.27 -27.12 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 179.554 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -93.61 170.1 9.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.298 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.93 161.26 27.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.983 -179.244 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.93 -46.24 83.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -46.54 88.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.715 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -57.06 -33.49 67.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 48.6 t -79.36 -31.71 14.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -177.198 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.1 t -64.08 -41.68 93.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 178.906 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -65.87 -45.78 80.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.376 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 11.4 tp -54.95 -63.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 23' ' ' ILE . . . . . 0.424 HD13 ' HA ' ' B' ' 23' ' ' ILE . 29.8 mm -48.86 -48.81 15.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.257 -178.725 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.3 m -57.99 -38.26 75.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -177.77 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.793 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.11 -66.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.262 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.7 mtt -50.24 -40.97 49.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.95 -178.839 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mm-40 -49.62 -44.81 47.58 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -82.56 -47.91 11.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.31 -177.853 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 tptm -51.02 -65.83 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -178.29 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -74.36 -6.58 48.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -178.318 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.22 55.52 6.59 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 179.697 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.637 HG13 ' O ' ' B' ' 32' ' ' VAL . 9.8 p -100.74 54.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 0.0 109.326 -178.858 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -146.59 128.98 15.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.984 -179.577 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 51.78 84.13 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -178.568 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -171.02 103.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.804 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.47 126.43 2.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.312 179.395 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.897 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 75.4 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.0 mt -102.69 59.7 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.343 179.48 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 29.2 p -88.72 159.07 17.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.433 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.7 mtmt -54.91 -46.17 74.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.2 m-20 -59.16 -46.7 87.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -177.266 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 32.1 mm-40 -52.19 -27.25 13.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -178.535 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.1 mt -82.74 -31.82 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -177.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 28.6 mm -61.32 -46.18 97.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 109.258 179.857 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -64.27 -17.36 63.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.27 -179.628 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.96 -42.85 37.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -177.535 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.474 HG21 ' CE ' ' B' ' 26' ' ' MET . 40.5 t -70.0 -23.71 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.714 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.46 13.17 18.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.88 -25.68 10.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.63 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -91.68 170.42 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 -177.534 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.444 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.82 159.93 29.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.323 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -55.25 -44.45 75.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.214 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 30.4 mtt -60.4 -48.44 81.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 111.014 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -61.63 -26.76 68.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -178.121 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.444 HG23 ' O ' ' A' ' 15' ' ' SER . 43.1 t -79.66 -44.08 23.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -55.24 -39.47 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -68.9 -44.7 72.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 179.591 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.519 HD11 ' CG2' ' B' ' 7' ' ' ILE . 11.6 tp -53.91 -63.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.266 179.375 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -51.88 -42.95 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 0.0 109.336 -178.646 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -59.34 -38.78 81.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 -177.302 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.52 -66.15 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.243 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.454 ' CE ' HG21 ' B' ' 11' ' ' VAL . 43.7 mtt -48.24 -40.02 23.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 -178.249 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -51.6 -48.65 63.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.337 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -80.21 -45.88 17.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.319 -178.088 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.7 tptm -49.48 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.31 -178.563 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.461 ' O ' HG23 ' A' ' 32' ' ' VAL . 57.2 m-85 -75.16 -5.36 43.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.949 -179.398 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 47.75 57.25 7.78 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.116 . . . . 0.0 110.967 178.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 30' ' ' PHE . 40.0 t -124.31 66.0 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 0.748 . . . . 0.0 109.285 178.088 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.475 ' O ' ' HB3' ' A' ' 34' ' ' ALA . 59.7 p -108.16 144.61 35.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 179.222 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 33' ' ' SER . . . 70.94 98.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.431 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.96 85.17 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.34 -179.85 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -44.64 160.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.04 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.615 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 67.6 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 mt -101.75 59.3 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.634 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 33.0 p -82.54 158.47 23.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.446 179.855 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 30.6 mtmt -54.4 -46.7 73.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.898 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -57.55 -45.1 85.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.695 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 13.6 mm-40 -51.32 -27.84 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.519 ' CG2' HD11 ' A' ' 22' ' ' LEU . 2.1 mp -83.89 -32.36 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.133 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 33.7 mm -60.04 -44.39 94.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.501 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.32 -16.4 59.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -178.796 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.12 -37.88 53.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 -178.808 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.454 HG21 ' CE ' ' A' ' 26' ' ' MET . 42.5 t -76.62 -23.95 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.903 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.39 15.69 8.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.331 179.738 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.22 -24.04 12.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.336 -179.367 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.5 mpp? -101.2 174.55 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.975 -179.13 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.32 159.86 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.969 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.4 t -53.76 -45.17 61.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.014 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -45.43 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.395 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -65.51 -24.89 67.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.259 -177.656 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 71.5 t -84.07 -29.66 7.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -178.513 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 19.2 t -65.78 -46.93 87.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 179.397 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -64.88 -43.82 91.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.774 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.4 tp -56.88 -61.43 2.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.061 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -56.41 -34.86 41.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -176.609 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 4.4 m -64.54 -42.48 95.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.028 -178.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.09 -61.19 2.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.806 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.474 ' CE ' HG21 ' A' ' 11' ' ' VAL . 43.5 mtt -51.35 -44.11 61.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 111.026 -179.024 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -49.38 -46.22 46.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.23 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.69 -51.17 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -178.4 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tppt? -49.72 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -177.908 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.42 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 -74.92 -4.33 37.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -178.081 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.58 53.49 9.82 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 179.681 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.648 HG13 ' O ' ' B' ' 32' ' ' VAL . 9.9 p -108.33 55.89 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.305 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 5.9 t -133.08 81.57 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.991 -179.351 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -173.48 72.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 47.26 71.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.291 -179.506 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.98 141.78 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 179.387 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.956 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 5.3 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.0 mt -101.17 58.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 179.552 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 19.4 p -79.92 159.85 26.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.404 179.797 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -55.6 -46.91 77.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -61.2 -41.41 96.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -177.699 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.4 mm-40 -56.88 -25.12 56.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -177.448 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.618 HG21 HD11 ' B' ' 22' ' ' LEU . 7.3 mt -83.34 -32.67 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -179.593 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.708 HD11 ' HB1' ' B' ' 25' ' ' ALA . 55.4 mt -61.23 -51.71 69.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.409 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.65 -19.19 65.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -178.201 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.411 ' O ' ' HB3' ' A' ' 13' ' ' ALA . . . -74.89 -39.38 61.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.695 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.1 t -67.12 -28.92 44.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.501 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.82 6.37 28.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.748 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -101.29 -29.24 12.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 -179.386 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -100.63 172.78 6.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 110.974 -178.701 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 165.64 23.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.012 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.445 ' O ' HG23 ' A' ' 20' ' ' VAL . 65.1 t -61.4 -45.36 98.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.51 -46.18 77.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -179.815 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -58.8 -34.18 71.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -179.224 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 79.6 t -80.34 -29.69 12.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -176.883 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.445 HG23 ' O ' ' A' ' 16' ' ' VAL . 25.4 t -64.69 -45.48 95.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.378 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -61.97 -47.17 86.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.324 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.413 HD11 ' CG2' ' B' ' 7' ' ' ILE . 13.8 tp -54.7 -63.94 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.049 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 9.7 mm -49.48 -40.48 14.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.45 -38.95 91.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.009 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.628 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -61.33 -62.86 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.288 -179.159 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.535 ' CE ' HG11 ' B' ' 11' ' ' VAL . 90.7 mtp -49.53 -41.03 40.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 -179.097 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -50.08 -51.67 40.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.301 -178.572 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -77.75 -48.42 16.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -178.103 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.61 -68.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -177.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.701 ' O ' HG23 ' A' ' 32' ' ' VAL . 80.3 m-85 -74.11 -11.17 60.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 -176.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 38.47 34.06 0.22 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 178.872 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.701 HG23 ' O ' ' A' ' 30' ' ' PHE . 46.0 t -133.11 64.42 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.52 0.776 . . . . 0.0 109.308 179.747 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 1.3 m -145.5 151.75 38.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 179.32 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -175.45 70.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.169 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -159.76 109.49 1.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 -179.123 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.52 144.94 0.31 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 178.624 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -178.76 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 25.5 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 16.2 mt -97.64 57.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 -179.842 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 20.5 p -76.6 159.66 30.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.404 179.879 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -45.71 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.891 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 33.6 m-20 -58.73 -43.69 90.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.313 -179.436 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -58.64 -25.61 62.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 -178.749 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.413 ' CG2' HD11 ' A' ' 22' ' ' LEU . 7.6 mm -80.81 -28.65 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.088 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.628 HD11 ' HB3' ' A' ' 25' ' ' ALA . 19.1 mm -60.68 -44.07 96.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 178.746 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -76.23 -14.74 60.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.257 -179.158 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.55 -37.52 50.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -177.725 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.535 HG11 ' CE ' ' A' ' 26' ' ' MET . 45.8 t -75.79 -29.63 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 179.82 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -80.93 2.35 27.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.73 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.41 -26.45 15.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 109.34 179.541 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 60.1 mtt -96.86 169.48 9.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -178.169 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.63 160.97 27.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.993 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 48.0 t -56.54 -44.9 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.303 -179.171 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 20.4 mmm -56.67 -47.42 79.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.011 -178.719 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -57.83 -31.88 67.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 -178.863 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 62.1 t -77.48 -39.46 27.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -177.303 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 18.7 t -59.18 -46.21 92.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.318 178.322 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -64.19 -44.68 91.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.112 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.618 HD11 HG21 ' A' ' 7' ' ' ILE . 10.1 tt -54.95 -65.02 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.342 179.749 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 23' ' ' ILE . . . . . 0.439 HG22 ' OE1' ' B' ' 27' ' ' GLU . 54.5 mt -46.37 -53.72 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.098 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.2 m -55.62 -36.53 67.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 -177.089 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.708 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.0 -62.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -177.265 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 62.6 mtt -49.57 -41.7 42.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -177.182 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 27' ' ' GLU . . . . . 0.439 ' OE1' HG22 ' B' ' 23' ' ' ILE . 0.9 OUTLIER -49.52 -43.61 45.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.311 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -79.81 -49.79 11.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 110.345 -179.01 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.1 tptp -51.61 -63.73 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -178.19 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.667 ' O ' HG23 ' B' ' 32' ' ' VAL . 76.3 m-85 -73.08 -9.01 58.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.029 -178.248 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 43.07 52.44 5.81 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.524 1.14 . . . . 0.0 110.925 178.243 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.667 HG23 ' O ' ' B' ' 30' ' ' PHE . 83.0 t -120.58 67.27 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.575 0.809 . . . . 0.0 109.349 177.001 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 23.1 m -140.65 63.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.999 -179.918 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -175.12 59.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.749 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 42.22 87.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 -179.704 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 45.5 89.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.866 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -179.9 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 14.6 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 6.7 mt -107.93 61.45 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.422 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.1 p -82.9 159.3 22.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -56.26 -46.1 79.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.7 -45.48 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.047 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -53.04 -28.97 27.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.338 -178.744 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.479 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 36.5 mt -80.72 -33.02 13.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -178.332 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 49.7 mm -59.26 -45.14 93.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 178.108 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 36.7 mt-10 -69.25 -15.7 63.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 110.313 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.07 -42.26 39.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 -178.834 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.427 HG13 HG22 ' A' ' 19' ' ' VAL . 40.2 t -71.88 -23.35 22.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.34 179.841 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.54 9.24 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.273 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.41 -28.34 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.27 -179.099 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.2 mtt -97.11 169.82 9.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 -177.466 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.2 164.3 26.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.028 -178.792 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.7 t -55.63 -43.86 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.08 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -52.06 -45.66 64.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.982 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -61.4 -32.16 72.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 -178.494 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.427 HG22 HG13 ' A' ' 11' ' ' VAL . 63.6 t -78.43 -29.94 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 -177.54 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 23.3 t -69.7 -50.03 53.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.645 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mm-40 -61.15 -46.63 89.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.767 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.3 tp -56.05 -64.16 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 -179.845 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.8 mm -51.0 -40.07 20.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -177.76 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -62.12 -39.8 93.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.998 -177.472 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -62.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.237 -178.65 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 47.1 mtt -51.21 -43.53 61.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -178.927 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -49.63 -48.05 49.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.302 -178.884 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 tt0 -78.65 -51.35 9.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.0 tttp -49.17 -67.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -178.319 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.791 ' O ' HG23 ' A' ' 32' ' ' VAL . 83.7 m-85 -74.3 -7.31 52.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.982 -177.403 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.7 41.8 13.62 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.536 1.147 . . . . 0.0 110.979 179.105 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.791 HG23 ' O ' ' A' ' 30' ' ' PHE . 98.9 t -125.19 67.55 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.493 0.761 . . . . 0.0 109.317 177.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.447 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 79.9 p -101.53 54.42 0.82 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.939 179.764 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.447 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 177.82 96.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.776 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.49 74.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.82 148.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.702 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 90.5 p . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 7.0 mt -106.94 61.01 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.891 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p -83.53 159.81 21.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.384 179.733 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.2 mtmp? -54.71 -45.35 74.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.503 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -58.52 -49.06 78.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 -177.564 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -52.19 -26.42 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.29 -178.123 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.0 mm -81.59 -33.34 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 -178.168 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.6 mm -59.3 -45.59 93.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.396 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -68.5 -15.59 63.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 -178.829 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.3 -42.23 55.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -178.334 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 15.2 t -73.48 -21.23 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -179.589 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.61 12.67 16.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 179.149 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.28 -27.65 9.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 -179.745 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -97.8 170.68 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -178.904 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 15' ' ' SER . . . . . 0.434 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -78.6 166.18 22.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.968 -179.27 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.428 ' O ' HG23 ' B' ' 20' ' ' VAL . 94.0 t -62.62 -45.36 99.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 -178.918 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.78 -46.78 89.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.976 -179.509 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -62.51 -30.88 71.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -178.915 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.434 HG23 ' O ' ' B' ' 15' ' ' SER . 23.8 t -78.23 -32.49 17.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -178.197 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 20' ' ' VAL . . . . . 0.428 HG23 ' O ' ' B' ' 16' ' ' VAL . 7.6 t -60.31 -46.12 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.543 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -59.67 -48.96 79.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -54.05 -65.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 178.815 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 65.1 mt -48.41 -44.81 13.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -178.395 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -57.05 -39.06 74.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 -176.888 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.19 -60.36 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 179.552 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.409 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -51.67 -43.6 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.972 -179.671 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -50.83 -46.13 59.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.344 -178.823 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.18 -49.48 15.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -178.055 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -53.4 -68.26 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 -177.463 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.415 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 -74.93 -2.54 27.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.968 -177.424 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.41 55.86 7.57 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 178.317 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.539 HG13 ' O ' ' B' ' 32' ' ' VAL . 9.2 p -107.56 54.07 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.535 0.785 . . . . 0.0 109.315 179.875 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 64.2 p -101.01 110.54 22.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.974 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 61.87 76.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.459 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 44.08 83.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 -179.429 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.29 176.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.906 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.5 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.021 -0.363 . . . . 0.0 110.021 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.9 mt -102.28 59.37 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 179.553 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.1 p -74.05 161.0 30.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.091 . . . . 0.0 110.406 179.812 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.7 mtmp? -58.94 -39.25 81.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.311 178.133 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 38.5 m-20 -60.85 -47.72 85.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -176.745 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -49.53 -29.89 7.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.285 -178.341 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.1 mm -80.26 -35.12 15.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -178.113 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.405 ' CD1' ' HB3' ' B' ' 25' ' ' ALA . 47.0 mm -60.88 -47.86 91.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.643 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.6 mm-40 -67.95 -15.35 63.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.295 -178.695 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.14 -38.56 56.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.159 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.479 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.1 t -76.21 -24.34 16.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -178.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.69 1.11 47.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 179.158 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.48 -25.61 12.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.662 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 6.9 mtt -93.95 169.2 10.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -178.134 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.42 163.91 21.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.032 -179.408 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.6 t -57.04 -44.34 82.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.467 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.91 -45.09 78.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.537 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -61.87 -26.87 68.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -178.517 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -83.83 -29.16 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 -178.626 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 39.6 t -69.73 -43.27 80.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 178.914 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -64.14 -49.42 72.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 110.327 179.449 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.9 tp -55.59 -59.71 4.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 178.913 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 6.6 mm -51.59 -38.5 21.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.243 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -67.26 -38.36 84.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.999 -177.837 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -62.7 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 178.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.482 ' CE ' HG11 ' B' ' 11' ' ' VAL . 91.0 mtp -49.68 -40.62 40.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 111.039 -179.252 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 -50.87 -52.38 42.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.265 -178.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -76.04 -47.36 25.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.275 -177.427 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.1 tptp -51.12 -69.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 92.9 m-85 -75.06 0.07 17.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.949 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.48 51.83 7.65 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 110.992 179.582 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.587 ' O ' HG13 ' A' ' 32' ' ' VAL . 11.1 p -119.96 61.36 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 109.315 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 69.6 p -123.03 59.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.012 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.444 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 178.86 66.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 109.308 179.741 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.43 73.97 0.16 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 -179.923 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.63 124.65 2.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 178.365 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 -179.424 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 78.9 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.036 -0.357 . . . . 0.0 110.036 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 12.1 mt -99.18 57.62 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 18.4 p -77.67 159.72 28.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.562 1.163 . . . . 0.0 110.399 179.483 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mtmp? -56.19 -45.81 79.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.634 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -59.92 -48.32 82.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.258 -177.81 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -50.48 -31.47 15.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 -178.683 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.532 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 59.1 mt -77.68 -32.15 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -177.054 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.0 mm -57.05 -45.05 83.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.639 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -72.65 -11.8 60.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.323 -178.541 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.76 -42.28 41.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -178.198 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.482 HG11 ' CE ' ' A' ' 26' ' ' MET . 38.4 t -71.06 -29.87 38.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.63 3.18 33.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.673 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.24 -26.44 13.33 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 46.4 mtt -97.69 168.6 10.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 111.015 -178.781 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 15' ' ' SER . . . . . 0.427 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -74.8 159.02 32.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.949 -178.764 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 90.7 t -56.69 -45.75 82.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.61 -45.61 85.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 110.998 -178.93 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -58.57 -27.95 65.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.427 HG23 ' O ' ' B' ' 15' ' ' SER . 75.2 t -80.89 -29.03 11.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -177.592 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 79.6 t -69.63 -33.98 59.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 177.697 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.73 -47.77 51.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.177 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' A' ' 7' ' ' ILE . 10.2 tp -52.76 -60.07 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 177.505 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 66.6 mt -51.01 -45.68 29.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 109.346 -178.673 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -59.4 -38.4 80.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.993 -176.787 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.405 ' HB3' ' CD1' ' A' ' 8' ' ' ILE . . . -60.4 -61.26 2.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.304 -179.037 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.479 ' CE ' HG21 ' A' ' 11' ' ' VAL . 28.6 mtt -51.87 -44.07 63.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.565 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -50.22 -43.8 52.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -78.57 -49.83 12.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -177.091 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 25.8 tptt -55.35 -65.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -177.708 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -76.28 0.32 19.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -177.743 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.74 52.41 9.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.989 179.241 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.455 ' O ' HG22 ' B' ' 32' ' ' VAL . 8.7 p -114.34 52.41 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 0.759 . . . . 0.0 109.337 179.093 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 96.4 p -106.81 130.64 54.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.002 -178.762 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 60.45 91.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 -179.884 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.67 90.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -179.803 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 52.02 73.89 0.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.701 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 69.5 m . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.9 mt -101.53 59.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.406 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.4 p -83.96 159.4 21.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 24.5 mtmm -57.42 -45.76 84.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.487 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 64.4 m-20 -59.42 -43.48 93.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -178.471 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.2 mm-40 -54.46 -30.18 52.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 -178.181 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 49.0 mm -76.67 -34.03 22.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 -178.364 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.743 HD11 ' HB1' ' B' ' 25' ' ' ALA . 29.3 mt -58.96 -48.37 86.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 178.698 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -71.68 -15.16 62.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.56 1.163 . . . . 0.0 110.309 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.62 -38.6 47.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.272 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.428 HG13 HG22 ' A' ' 19' ' ' VAL . 40.4 t -80.92 -18.88 11.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 109.334 -179.364 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.93 12.02 12.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -178.942 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.85 -24.87 13.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -178.873 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.73 171.44 8.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.996 -179.396 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.69 159.52 34.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 110.013 -179.06 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.5 t -56.69 -45.8 82.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -58.5 -46.01 87.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.991 179.203 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -62.01 -25.96 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.428 HG22 HG13 ' A' ' 11' ' ' VAL . 26.8 t -81.45 -35.35 13.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -178.87 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.5 t -64.04 -44.41 97.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.287 179.529 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -61.66 -45.82 92.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 178.55 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 7.2 tt -54.26 -66.06 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.253 178.602 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 62.3 mt -48.65 -41.33 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.349 -177.907 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -64.32 -38.12 89.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.988 -176.915 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.836 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.51 -66.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -48.97 -38.04 21.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 111.007 -178.168 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -51.87 -45.2 64.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 -179.9 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 29.1 tt0 -80.57 -48.91 12.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.327 -177.815 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 18.0 tptt -51.31 -67.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -178.48 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.717 ' O ' HG23 ' A' ' 32' ' ' VAL . 80.8 m-85 -74.24 -4.96 39.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 111.03 -178.114 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.82 50.52 8.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 178.859 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.717 HG23 ' O ' ' A' ' 30' ' ' PHE . 82.0 t -126.01 68.39 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 109.272 178.02 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 34.6 t -95.72 95.52 8.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.046 178.589 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -172.25 92.59 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -178.563 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -162.65 96.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 -179.285 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.57 175.36 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.485 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.353 179.79 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 73.5 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.5 mt -101.92 60.19 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -178.246 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 77.9 p -95.92 158.68 15.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.396 179.044 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -60.79 -43.59 97.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -178.616 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.0 m-20 -57.1 -45.87 83.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 -177.537 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 6' ' ' GLN . . . . . 0.56 ' HA ' HE21 ' B' ' 6' ' ' GLN . 0.0 OUTLIER -52.56 -28.45 20.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -177.754 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 11.3 mm -78.08 -36.14 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.139 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.836 HD11 ' HB1' ' A' ' 25' ' ' ALA . 64.8 mt -57.15 -42.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.823 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 64.3 mm-40 -71.33 -21.81 62.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.299 -179.612 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -39.96 54.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.626 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -69.38 -22.53 25.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.322 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.53 11.3 22.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.749 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.64 -25.06 13.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.281 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.32 170.94 8.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 111.017 -179.02 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.67 160.54 32.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.019 -178.154 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.405 ' O ' HG23 ' B' ' 20' ' ' VAL . 53.1 t -58.04 -46.25 88.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.289 -178.862 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 6.4 mmt -60.39 -45.99 91.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.978 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -60.32 -30.27 69.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -178.787 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 t -78.8 -39.1 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 -178.296 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 20' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 16' ' ' VAL . 40.7 t -59.21 -50.76 78.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 178.503 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.5 mt-10 -58.07 -46.32 85.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.137 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.422 HD13 ' C ' ' B' ' 22' ' ' LEU . 3.0 tm? -55.3 -67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.505 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 23' ' ' ILE . . . . . 0.41 ' HA ' HD13 ' B' ' 23' ' ' ILE . 27.7 mm -45.0 -49.73 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.3 -178.829 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.15 -39.18 71.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -177.778 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.743 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -61.71 -65.04 0.75 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 109.291 -179.199 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 86.4 mtp -50.08 -41.5 48.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.039 -179.269 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mm-40 -49.33 -45.0 44.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -178.875 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.59 -46.21 17.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 23.1 tptp -54.2 -65.18 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -177.844 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.435 ' O ' HG23 ' B' ' 32' ' ' VAL . 81.9 m-85 -73.45 -6.31 45.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 -178.422 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.41 55.58 7.77 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.007 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.45 ' O ' HG12 ' B' ' 32' ' ' VAL . 92.8 t -118.7 65.29 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 177.673 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 50.0 m -90.78 85.37 6.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.977 179.762 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -164.78 89.49 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 -179.606 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.35 101.66 1.72 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.33 -179.619 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 64.28 134.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.254 -179.326 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.909 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 23.3 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.1 mt -104.48 60.79 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 179.579 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.4 p -90.74 160.37 15.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 110.417 -179.693 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.61 -41.45 90.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -178.599 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -61.78 -46.58 88.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -177.897 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -28.29 50.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.55 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 74.4 mt -76.89 -33.47 21.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -177.889 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.3 mm -57.95 -50.08 79.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 -67.06 -14.26 62.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 -178.728 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.95 49.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.211 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 33.0 t -68.97 -29.03 41.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.405 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.16 0.76 43.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.09 -24.63 14.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.118 . . . . 0.0 109.239 -179.603 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -92.76 168.95 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.043 -178.246 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.52 159.56 26.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -178.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 92.6 t -56.28 -41.15 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.14 -46.48 85.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.959 -179.69 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -63.15 -29.02 70.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -178.154 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -78.88 -31.11 14.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 -178.436 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 15.5 t -68.66 -55.09 17.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.16 . . . . 0.0 109.249 178.616 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -55.43 -45.01 76.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 179.293 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.422 HD13 ' C ' ' A' ' 22' ' ' LEU . 2.9 tm? -55.29 -67.87 0.24 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.249 -179.872 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.425 ' HA ' HD13 ' A' ' 23' ' ' ILE . 24.7 mm -47.63 -43.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -178.334 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -59.63 -39.31 83.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.059 -178.484 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.716 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -63.08 -65.24 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 179.763 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 87.1 mtp -47.93 -38.91 17.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.124 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.8 mt-10 -49.85 -47.38 51.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.323 -179.521 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 27.3 tt0 -77.06 -48.42 17.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 110.282 -178.353 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -52.73 -66.33 0.4 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -178.005 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 87.3 m-85 -74.6 -4.17 35.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.969 -178.278 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.82 52.49 9.54 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.243 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.646 ' O ' HG13 ' A' ' 32' ' ' VAL . 9.7 p -109.86 57.62 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.557 0.798 . . . . 0.0 109.278 179.389 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.3 t -139.01 81.13 1.83 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.009 -179.566 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.24 88.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -178.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 43.17 72.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.168 . . . . 0.0 109.308 -178.091 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.75 153.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.244 179.217 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.739 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 51.0 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 mt -104.18 59.16 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.304 178.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 32.3 p -83.19 159.21 22.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 110.405 -179.032 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -62.64 -43.01 99.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.27 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -58.11 -40.95 82.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 -56.08 -27.07 52.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -178.879 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 42.9 mm -80.02 -33.15 14.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -179.186 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.716 HD11 ' HB1' ' A' ' 25' ' ' ALA . 52.4 mt -59.73 -47.82 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.524 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -71.65 -14.99 62.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -177.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.71 -33.55 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.263 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -81.62 -23.78 10.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.347 -179.142 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -87.29 6.19 34.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.27 -28.89 13.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.34 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 49.0 mtt -97.92 168.66 10.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -177.822 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.73 159.69 30.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.122 . . . . 0.0 109.989 179.66 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -56.93 -46.5 83.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 -179.307 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmt -57.53 -46.67 83.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 111.049 -179.695 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -65.62 -27.52 68.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.334 -177.692 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.2 t -78.23 -30.87 15.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -178.615 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.2 t -63.7 -47.63 90.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -57.68 -48.18 80.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.332 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.7 tp -55.01 -64.84 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.297 178.803 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 33.5 mm -52.89 -35.51 22.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -176.479 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -64.1 -40.44 96.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.987 -176.807 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.46 -57.0 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.432 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 42.8 mtt -53.3 -45.67 69.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 179.661 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -48.25 -45.3 34.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 110.263 -179.134 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.42 -50.56 11.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -176.914 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 tttt -53.02 -67.18 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 -177.508 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.422 ' O ' HG23 ' B' ' 32' ' ' VAL . 95.2 m-85 -75.47 -2.94 31.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.043 -177.463 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.39 57.75 9.95 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.518 1.136 . . . . 0.0 110.988 -179.877 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.422 HG23 ' O ' ' B' ' 30' ' ' PHE . 38.7 t -128.62 68.42 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 0.0 109.323 177.807 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 87.6 p -98.22 128.97 44.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.993 -179.682 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -123.55 66.95 1.01 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -176.07 73.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.559 1.162 . . . . 0.0 109.301 -179.614 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.63 89.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.573 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 0.0 109.353 179.99 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.9 mt -101.51 59.21 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.434 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.9 p -88.66 159.15 17.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.362 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.44 -46.18 76.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.543 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -61.4 -41.01 96.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -177.415 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -57.22 -31.11 65.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -178.297 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.534 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.9 mt -74.83 -36.93 41.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.349 -178.853 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.868 HD11 ' HB1' ' B' ' 25' ' ' ALA . 59.4 mt -54.51 -48.94 69.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.232 179.331 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 -61.22 -21.02 63.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.343 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.534 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.66 -45.83 28.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.877 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 37.2 t -64.07 -25.96 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.77 -0.27 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -178.725 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -95.42 -27.04 15.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.335 -177.918 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.58 170.39 9.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 -178.87 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.91 166.9 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.979 -179.791 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 61.9 t -62.36 -45.72 98.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mtt -59.17 -46.32 88.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 110.961 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.75 -36.04 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -178.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 15' ' ' SER . 60.6 t -77.23 -32.69 19.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -177.083 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.0 t -59.96 -39.82 81.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 mm-40 -66.13 -46.0 79.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 178.879 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.48 HD11 ' HB ' ' B' ' 7' ' ' ILE . 5.4 tp -54.22 -57.79 9.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 178.059 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 80.7 mt -57.08 -37.48 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 -177.601 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -66.4 -37.53 85.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 110.029 -177.359 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.5 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -62.96 -59.87 4.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.776 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 46.5 mtt -51.62 -43.94 62.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 -179.472 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -49.62 -46.42 49.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.271 -178.572 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -81.44 -43.6 18.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.298 -176.266 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.5 -65.7 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -177.915 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.462 ' O ' HG23 ' A' ' 32' ' ' VAL . 96.9 m-85 -75.05 -5.01 41.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 -179.225 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.94 58.1 8.06 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.462 HG23 ' O ' ' A' ' 30' ' ' PHE . 59.0 t -127.24 68.3 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 0.768 . . . . 0.0 109.271 178.138 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.49 138.66 34.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.961 179.453 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 54.77 82.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.269 -179.537 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -170.42 74.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.569 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 42.27 63.93 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.82 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.802 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.032 -0.358 . . . . 0.0 110.032 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.4 mt -100.29 58.49 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.7 p -84.38 158.85 20.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.125 . . . . 0.0 110.424 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.57 -45.2 92.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.731 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -56.25 -44.74 79.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 -179.592 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -54.97 -25.87 32.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 110.277 -178.346 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.484 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 10.6 mm -82.8 -28.68 8.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 -178.53 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.5 HD11 ' HB3' ' A' ' 25' ' ' ALA . 26.0 mm -60.29 -41.25 86.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 179.519 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mp0 -73.3 -13.77 61.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.318 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.03 -41.42 50.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.038 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 9.8 t -79.14 -17.45 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.438 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 12' ' ' ALA . . . . . 0.406 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -94.05 5.36 51.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.27 179.185 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.37 -24.92 13.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.295 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 7.7 mtt -94.58 169.59 10.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.997 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 15' ' ' SER . . . . . 0.8 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.23 164.16 24.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.968 -179.177 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.7 t -60.58 -43.11 93.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -178.324 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.53 -46.18 77.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 178.768 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 12.9 t0 -66.97 -24.75 66.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 -178.116 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.8 HG23 ' O ' ' B' ' 15' ' ' SER . 91.6 t -78.82 -30.56 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.271 -178.383 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 15.9 t -67.24 -47.54 81.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 178.482 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.0 mt-10 -58.01 -51.25 70.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 36.3 tp -54.11 -64.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 -179.036 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 23' ' ' ILE . . . . . 0.428 HD13 ' HA ' ' B' ' 23' ' ' ILE . 25.4 mm -46.8 -48.27 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 -178.108 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.1 m -59.41 -38.07 79.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -177.416 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.868 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.4 -68.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -178.486 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 52.1 mtt -51.36 -37.74 49.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -178.893 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -52.87 -44.11 66.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -178.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -82.1 -46.28 14.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -178.76 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.08 -66.9 0.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -178.41 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 74.9 m-85 -74.1 -5.42 41.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 -178.671 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.85 52.63 9.46 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.797 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.48 HG13 ' O ' ' B' ' 32' ' ' VAL . 12.4 p -106.09 54.19 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 0.764 . . . . 0.0 109.295 -179.11 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 24.9 t -100.97 73.82 1.57 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.021 -179.413 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.93 92.35 0.07 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -163.7 108.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' B' ' 37' ' ' ALA . . . 62.2 169.44 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.701 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 37' ' ' ALA . . . . . 0.412 ' HB3' ' O ' ' B' ' 36' ' ' ALA . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 179.762 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.2 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.937 -0.394 . . . . 0.0 109.937 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.7 mt -105.67 60.84 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.432 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p -90.68 158.86 16.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 110.422 179.861 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmp? -54.38 -46.55 73.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.8 m-20 -57.84 -46.3 84.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -177.516 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 -53.98 -26.83 27.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -177.392 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.458 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 8.9 mm -80.53 -31.23 12.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -178.891 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -61.23 -51.69 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.306 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.72 -18.27 63.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.03 -41.74 49.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -178.175 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.515 HG21 ' CE ' ' B' ' 26' ' ' MET . 29.5 t -70.1 -23.23 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.733 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.66 2.47 56.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.278 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.23 -27.39 14.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -94.15 172.29 8.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 111.002 -179.446 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.422 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -79.61 161.8 25.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 -179.311 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 59.8 t -62.66 -44.81 99.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.344 179.883 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.73 -46.16 89.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -61.51 -30.4 70.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.026 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 15' ' ' SER . 27.5 t -77.65 -35.11 21.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.323 -179.085 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.3 t -59.3 -46.68 92.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 178.431 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 mm-40 -59.84 -43.53 94.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.176 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.5 tt -56.22 -65.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 178.425 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.442 ' HA ' HD13 ' A' ' 23' ' ' ILE . 23.5 mm -47.02 -41.97 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -178.543 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.05 -38.05 89.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.996 -177.803 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.842 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -58.31 -64.74 0.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 179.135 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.8 mtt -50.11 -40.89 47.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -178.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -50.49 -43.76 55.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 0.0 110.324 -179.785 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -79.65 -45.38 19.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 0.0 110.293 -178.438 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.8 tptt -56.39 -65.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -178.396 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 79.6 m-85 -73.85 -1.39 19.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.997 -179.229 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.31 53.17 8.11 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.511 1.132 . . . . 0.0 111.037 179.439 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.569 ' O ' HG13 ' A' ' 32' ' ' VAL . 10.8 p -120.52 60.37 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 179.36 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.2 p -103.9 127.82 51.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.76 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.49 91.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.174 . . . . 0.0 109.287 -179.412 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -161.78 98.16 1.08 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.36 148.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.008 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 109.334 -179.699 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 4.7 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.04 -0.356 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.2 mt -102.63 60.79 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.166 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 39.2 p -102.64 158.69 16.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.462 1.101 . . . . 0.0 110.377 -178.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -57.42 -44.64 84.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.739 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -57.96 -42.93 86.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.142 . . . . 0.0 109.326 -177.917 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.7 mm100 -56.43 -26.8 54.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 110.308 -178.29 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.48 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.8 mm -79.89 -31.79 13.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 -178.462 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.842 HD11 ' HB1' ' A' ' 25' ' ' ALA . 56.8 mt -58.87 -47.96 87.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.271 179.648 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -65.34 -18.1 65.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 -178.89 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.32 -46.25 28.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.822 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -65.01 -20.19 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -95.0 3.42 54.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.51 -27.96 13.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.41 171.49 7.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -177.689 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.24 161.05 27.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.019 -178.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.9 t -55.34 -44.81 77.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.502 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 25.0 mtt -57.11 -46.63 82.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 111.012 -179.39 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -58.19 -31.47 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.543 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 68.9 t -79.95 -32.27 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -177.757 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.5 t -64.43 -47.95 87.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 178.814 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -62.55 -42.73 99.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 178.733 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.82 -61.93 2.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.795 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.6 mm -53.3 -48.47 55.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -54.94 -39.9 69.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -176.869 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.35 -56.6 19.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -178.586 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.515 ' CE ' HG21 ' A' ' 11' ' ' VAL . 50.4 mtt -53.63 -45.41 70.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.831 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 16.8 mm-40 -47.44 -46.35 26.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -178.636 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -48.81 12.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -177.812 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 35.0 tptt -50.66 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -177.83 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.732 ' O ' HG23 ' B' ' 32' ' ' VAL . 86.1 m-85 -74.42 -8.79 57.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -178.883 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 43.24 52.15 6.08 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 178.235 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.732 HG23 ' O ' ' B' ' 30' ' ' PHE . 81.2 t -124.45 67.08 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.773 . . . . 0.0 109.284 177.533 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 35.0 t -88.36 82.37 7.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.981 179.272 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -177.96 95.76 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.318 -179.641 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -155.5 109.66 2.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.576 1.173 . . . . 0.0 109.298 179.779 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.81 123.01 2.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.293 179.102 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.417 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 8.4 t . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.969 -0.382 . . . . 0.0 109.969 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -104.8 61.75 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.279 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 38.7 p -95.32 159.1 15.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.414 -179.3 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mppt? -58.07 -44.61 87.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -178.824 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -59.28 -43.4 92.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -178.118 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 22.6 mm-40 -54.09 -28.98 42.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 -178.416 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.543 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -77.21 -35.79 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.266 -178.881 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.778 HD11 ' HB1' ' B' ' 25' ' ' ALA . 56.4 mt -55.47 -47.57 78.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.709 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -67.79 -15.86 63.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -178.361 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.99 -35.06 59.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.682 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.8 t -80.79 -19.72 11.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.19 -2.42 58.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 179.22 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.69 -26.32 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -178.078 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 56.6 mtt -96.66 168.74 10.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.037 -178.279 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.41 165.43 23.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.937 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.401 ' O ' HG23 ' A' ' 20' ' ' VAL . 76.8 t -61.75 -46.42 96.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.035 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.0 mmt -61.56 -45.83 92.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 111.025 -179.568 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -59.19 -31.91 69.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.859 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.7 t -78.21 -33.12 17.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.271 -177.492 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.401 HG23 ' O ' ' A' ' 16' ' ' VAL . 17.5 t -59.94 -42.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.515 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -63.1 -47.55 82.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 110.294 178.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.412 HD11 HG21 ' B' ' 7' ' ' ILE . 1.1 tt -53.71 -64.1 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 179.559 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 52.0 mt -51.15 -41.74 24.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -178.405 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.5 m -62.77 -40.45 97.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.096 . . . . 0.0 110.044 -175.82 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -55.03 40.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.265 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.404 ' CE ' HG21 ' B' ' 11' ' ' VAL . 58.7 mtt -54.72 -46.66 74.25 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 110.964 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -47.86 -46.23 31.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -178.811 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -78.82 -46.14 19.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.261 -177.04 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 40.6 tptt -55.32 -65.87 0.51 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -178.196 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.82 -2.14 25.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 -179.306 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.75 53.19 7.35 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 178.695 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.416 ' O ' HG22 ' A' ' 32' ' ' VAL . 9.1 p -108.18 55.39 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.268 179.764 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 57.7 p -103.78 141.37 36.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.017 179.767 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -170.95 72.77 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.905 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -162.19 81.87 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.48 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.47 107.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 178.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 179.654 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 42.6 m . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.01 -0.367 . . . . 0.0 110.01 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -103.3 60.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 178.234 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 25.3 p -92.83 158.96 15.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.406 -179.266 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.1 -45.16 68.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.38 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 35.4 m-20 -59.16 -49.84 76.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -178.587 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -50.91 -28.99 10.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.33 -178.206 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.523 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 47.0 mm -77.88 -32.55 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -177.436 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 43.6 mm -57.66 -49.77 79.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -67.58 -14.46 62.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -178.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.28 -46.72 22.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -178.739 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.404 HG21 ' CE ' ' A' ' 26' ' ' MET . 26.9 t -68.69 -18.85 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.288 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.76 7.9 41.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.277 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.16 -27.43 12.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.328 -179.535 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.09 169.59 10.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 111.023 -178.678 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.45 162.56 26.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.973 -179.849 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.554 ' O ' HG23 ' B' ' 20' ' ' VAL . 85.2 t -58.67 -44.54 90.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.393 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mmt -56.9 -47.74 79.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.687 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.63 -26.54 68.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.328 -177.794 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -84.9 -29.33 6.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -178.044 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 20' ' ' VAL . . . . . 0.554 HG23 ' O ' ' B' ' 16' ' ' VAL . 41.3 t -68.48 -41.0 82.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 179.625 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -66.86 -45.19 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 179.04 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 7.8 tt -53.88 -62.29 1.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 109.326 178.389 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 50.6 mt -50.79 -45.81 28.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -178.618 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -59.73 -37.7 79.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -178.075 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.778 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.54 -62.86 1.55 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 -179.372 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 65.2 mtt -50.5 -42.16 54.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -49.86 -44.07 49.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -179.507 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -80.69 -47.91 13.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -177.596 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -53.85 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -177.856 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -73.56 -6.91 49.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -179.247 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 51.86 59.86 8.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.201 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -132.27 71.34 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 0.762 . . . . 0.0 109.31 177.866 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 50.6 m -104.94 84.97 2.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.995 -179.28 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 57.41 66.65 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 179.56 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 59.86 95.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.3 120.23 1.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 179.506 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.874 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 61.3 m . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.6 mt -101.73 59.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 179.492 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.6 p -86.14 159.13 19.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 110.394 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.3 mtmm -58.37 -46.98 85.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -59.81 -39.27 84.47 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -177.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 -58.06 -26.35 62.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.322 -177.725 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.448 HG21 HD11 ' B' ' 22' ' ' LEU . 12.4 mm -80.03 -35.2 15.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.28 179.758 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.83 HD11 ' HB1' ' B' ' 25' ' ' ALA . 52.5 mt -59.04 -51.59 70.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -178.629 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.17 -17.56 64.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -178.046 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.419 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.3 -37.11 57.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -178.375 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' HE1' ' B' ' 26' ' ' MET . 41.2 t -72.48 -29.9 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 -179.78 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.92 -0.7 49.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.286 -179.505 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -94.38 -28.77 15.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 -179.271 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -99.16 170.63 8.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.032 -179.059 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 162.2 26.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.011 -179.912 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 70.7 t -59.59 -45.83 93.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.149 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -58.07 -46.65 85.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -61.49 -28.47 69.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.322 -178.736 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.3 t -80.13 -30.18 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.257 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 9.6 t -67.43 -35.44 73.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.142 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.0 mm-40 -66.0 -48.11 72.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 178.689 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.9 tp -55.08 -62.33 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 177.819 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 69.6 mt -48.0 -36.72 6.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 -178.019 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -71.68 -39.35 70.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.992 -177.744 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.31 -57.91 10.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.493 ' HE3' HG11 ' B' ' 11' ' ' VAL . 95.5 mtp -53.23 -46.22 69.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.63 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.8 mt-10 -47.73 -45.52 28.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -179.247 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -80.06 -46.29 16.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -176.43 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -56.67 -64.64 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.132 . . . . 0.0 109.268 -178.161 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.619 ' O ' HG23 ' A' ' 32' ' ' VAL . 76.3 m-85 -73.47 -1.99 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.736 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.77 53.84 8.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.544 1.153 . . . . 0.0 111.028 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.64 HG12 ' O ' ' A' ' 32' ' ' VAL . 55.7 t -129.61 65.76 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.478 0.752 . . . . 0.0 109.237 178.795 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 60.8 p -106.88 151.79 24.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 110.001 178.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 59.57 91.52 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.325 179.442 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.88 83.27 0.8 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.558 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.25 121.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.809 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.288 179.981 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 35.3 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.8 mt -101.05 59.09 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.249 179.501 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.5 p -80.02 158.83 26.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.419 -179.628 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 4' ' ' LYS . . . . . 0.402 ' O ' HG12 ' B' ' 8' ' ' ILE . 0.1 OUTLIER -55.4 -44.56 76.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 178.894 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -57.81 -43.45 85.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -176.839 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -28.43 65.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 -178.919 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 49.5 mt -78.56 -30.31 15.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -178.644 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.402 ' CD1' ' HG3' ' A' ' 26' ' ' MET . 46.2 mm -58.83 -50.99 77.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -179.868 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -73.02 -15.1 61.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.54 -33.93 62.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -178.379 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.493 HG11 ' HE3' ' A' ' 26' ' ' MET . 25.7 t -79.59 -27.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 109.272 179.568 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 12' ' ' ALA . . . . . 0.426 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -85.47 2.19 45.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.261 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.67 -26.55 15.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 -179.637 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtm -97.26 169.19 9.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 111.01 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.42 159.63 29.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.025 -178.685 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.5 t -55.21 -45.39 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 12.7 mtm -54.96 -46.59 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 111.048 -179.287 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -61.43 -26.59 67.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -178.239 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 59.6 t -82.69 -29.28 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -177.827 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 69.3 t -69.33 -42.94 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 177.627 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.3 mt-10 -67.08 -44.55 79.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 110.269 178.194 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.448 HD11 HG21 ' A' ' 7' ' ' ILE . 9.3 tt -54.0 -62.81 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 178.847 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 11.3 mm -48.38 -51.55 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.413 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -55.0 -37.35 66.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.996 -178.064 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.83 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.81 -66.13 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.012 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.484 ' HE1' HG21 ' A' ' 11' ' ' VAL . 90.0 mtp -50.2 -40.51 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.966 -178.829 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -50.92 -43.89 60.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -179.525 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.15 -47.2 16.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -178.555 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.5 tptt -54.91 -66.01 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -178.311 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.448 ' O ' HG23 ' B' ' 32' ' ' VAL . 78.3 m-85 -73.94 -3.13 27.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 111.006 -178.593 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 49.04 56.95 9.35 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 0.0 110.969 179.386 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.575 ' O ' HG12 ' B' ' 32' ' ' VAL . 73.6 t -126.29 64.49 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.279 178.407 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 5.8 t -106.25 74.48 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.996 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -121.54 64.17 0.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.779 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -177.83 72.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.77 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.62 153.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.324 -179.522 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.927 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 68.6 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.958 -0.386 . . . . 0.0 109.958 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.0 mt -104.23 59.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 179.507 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.8 p -88.06 159.04 18.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 110.384 179.796 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.08 -44.72 96.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.24 -41.72 76.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -178.838 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -58.02 -27.25 63.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.325 -178.187 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.422 ' HB ' HD11 ' B' ' 22' ' ' LEU . 39.5 mm -79.46 -30.24 13.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.275 -179.621 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.424 HD11 ' HB3' ' B' ' 25' ' ' ALA . 39.3 mm -60.8 -50.94 78.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.319 -178.496 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.42 -18.21 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 -178.881 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.55 -33.98 60.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -178.921 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.9 t -81.46 -19.23 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.746 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.96 1.5 56.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.236 178.665 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.38 -23.08 14.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 13.7 mtt -92.56 169.18 10.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.996 -178.381 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.91 160.11 26.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.632 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.4 t -55.43 -45.94 78.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.357 -179.811 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.5 mmt -58.31 -45.74 87.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 -179.717 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -59.29 -25.76 64.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -177.704 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.9 t -84.22 -40.26 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -178.702 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.9 t -59.34 -38.16 73.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -69.17 -44.23 72.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.277 179.705 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 18.2 tp -54.5 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 179.783 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -52.08 -47.14 43.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -178.431 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -55.92 -39.66 71.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 110.015 -178.774 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.756 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.2 -65.22 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.812 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -49.18 -40.12 31.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -177.597 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -50.32 -46.43 55.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.337 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -80.29 -48.42 13.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.29 -178.789 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.4 tptt -49.55 -66.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.282 -178.131 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.664 ' O ' HG23 ' A' ' 32' ' ' VAL . 78.6 m-85 -73.31 -10.58 59.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.982 -178.742 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.74 54.77 7.6 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.143 . . . . 0.0 111.004 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.664 HG23 ' O ' ' A' ' 30' ' ' PHE . 51.6 t -128.94 69.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 0.751 . . . . 0.0 109.316 176.366 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 2.3 t -103.02 104.63 14.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -106.97 58.93 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 -179.42 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 42.78 77.4 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.347 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.44 113.88 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.707 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.926 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 53.8 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.045 -0.354 . . . . 0.0 110.045 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 8.8 mt -103.71 59.19 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.302 179.565 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 37.7 p -76.88 159.41 30.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.409 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -45.66 71.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 179.865 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -61.58 -44.48 96.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -177.753 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -55.15 -29.85 58.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -178.348 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.552 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 61.9 mt -77.05 -34.64 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -178.015 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.756 HD11 ' HB1' ' A' ' 25' ' ' ALA . 60.1 mt -55.19 -46.81 77.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 178.73 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -63.05 -19.2 64.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -178.878 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.552 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.19 -43.94 40.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.724 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.4 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.2 t -67.99 -17.9 22.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.625 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.82 -4.78 49.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.81 -23.15 17.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -178.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.6 mtp -102.4 171.56 7.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.091 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 15' ' ' SER . . . . . 0.405 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.49 164.56 23.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.014 -179.763 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.594 ' O ' HG23 ' B' ' 20' ' ' VAL . 76.3 t -60.99 -46.29 96.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.525 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 13.4 mtt -58.88 -46.28 88.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 -179.799 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -59.3 -30.1 68.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.259 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 15' ' ' SER . 51.3 t -82.85 -28.7 8.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -177.53 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 20' ' ' VAL . . . . . 0.594 HG23 ' O ' ' B' ' 16' ' ' VAL . 56.0 t -68.22 -38.9 80.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.267 179.239 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.9 mt-10 -65.58 -46.42 79.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 179.279 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.422 HD11 ' HB ' ' A' ' 7' ' ' ILE . 17.2 tp -54.39 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.339 177.829 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 63.2 mt -50.71 -39.45 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.35 -178.402 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.4 m -65.78 -38.55 89.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.035 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.424 ' HB3' HD11 ' A' ' 8' ' ' ILE . . . -59.48 -54.79 42.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.296 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.484 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -54.78 -47.8 73.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.529 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -46.01 -46.59 16.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -178.779 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -80.15 -48.04 13.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 -176.819 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.0 tptt -51.75 -64.3 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 87.4 m-85 -73.99 -9.42 58.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 111.0 -178.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.1 57.25 8.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 0.0 111.007 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.641 ' O ' HG12 ' B' ' 32' ' ' VAL . 21.7 t -139.49 76.08 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 0.752 . . . . 0.0 109.33 178.78 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 93.3 p -113.95 72.12 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.984 178.636 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -150.93 77.57 1.28 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.449 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 54.65 96.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.734 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.8 132.68 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 178.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 -179.927 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 38.4 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.048 -0.353 . . . . 0.0 110.048 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 mt -101.15 59.05 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.537 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 31.6 p -80.26 159.45 25.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.387 179.78 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -46.25 72.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 179.754 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -58.55 -45.89 87.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -177.808 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -52.22 -28.58 19.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 110.275 -178.734 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 86.3 mt -82.13 -30.08 9.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 -178.746 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.418 ' CD1' ' HG3' ' B' ' 26' ' ' MET . 49.6 mm -64.69 -51.05 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.56 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -16.96 64.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 -178.511 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.1 56.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -178.531 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.47 HG21 ' CE ' ' B' ' 26' ' ' MET . 43.5 t -74.07 -26.29 20.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 109.257 178.852 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.0 14.88 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 179.79 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.53 -27.83 9.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 179.766 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -94.26 171.46 8.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.017 -179.231 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.557 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -77.73 164.61 25.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.963 -178.508 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.8 t -56.93 -44.59 82.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -178.242 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.88 -45.55 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.17 . . . . 0.0 110.977 -179.874 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -63.06 -28.84 70.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 -178.796 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.557 HG23 ' O ' ' A' ' 15' ' ' SER . 67.9 t -79.93 -30.04 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -178.664 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.2 t -67.7 -43.07 86.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.039 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -61.62 -46.86 88.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.642 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.502 HD11 HG21 ' B' ' 7' ' ' ILE . 6.9 tt -54.1 -64.83 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 179.614 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -46.7 -49.26 6.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -178.589 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.4 m -59.69 -37.0 77.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 110.018 -177.32 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.795 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -59.01 -69.02 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -178.008 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.9 mtt -50.97 -35.28 32.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 -178.316 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -56.0 -44.42 78.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.265 -178.524 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -82.3 -45.67 14.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.311 -179.465 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 tptt -52.48 -67.54 0.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 0.0 109.309 -178.803 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.688 ' O ' HG23 ' A' ' 32' ' ' VAL . 47.1 m-85 -73.31 -5.82 42.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 111.005 -178.468 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 42.68 43.37 5.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.113 . . . . 0.0 111.024 179.706 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.688 HG23 ' O ' ' A' ' 30' ' ' PHE . 43.9 t -132.57 73.76 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.3 178.807 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 95.9 p -112.81 77.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.026 -179.624 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -174.51 83.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 41.71 73.3 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.274 -179.028 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.26 148.29 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 -179.822 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 87.1 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.016 -0.365 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 13.4 mt -96.28 58.4 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.072 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.2 p -99.28 158.52 15.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.412 179.793 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 179.635 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -58.45 -41.51 85.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.265 -177.146 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -56.34 -29.27 61.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 110.297 -178.726 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.502 HG21 HD11 ' A' ' 22' ' ' LEU . 12.2 mt -81.02 -32.81 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 -179.257 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.795 HD11 ' HB1' ' A' ' 25' ' ' ALA . 50.5 mt -59.44 -49.2 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.593 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -17.8 63.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.28 -178.211 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.13 -36.01 59.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.598 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -76.45 -17.21 15.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.869 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -96.73 7.04 47.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.272 178.524 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.65 -27.71 11.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 -178.146 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 23.2 mtt -100.64 170.01 8.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 -176.918 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.87 162.99 27.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.019 -178.107 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.507 ' O ' HG23 ' B' ' 20' ' ' VAL . 80.2 t -57.25 -46.79 85.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.475 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mtt -59.06 -47.48 85.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.998 179.822 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -60.55 -31.5 70.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.278 -179.528 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 25.0 t -78.06 -33.56 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 -177.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 20' ' ' VAL . . . . . 0.507 HG23 ' O ' ' B' ' 16' ' ' VAL . 24.5 t -60.16 -48.17 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -58.49 -48.9 79.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 179.501 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 tt -55.03 -66.05 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.347 179.764 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -50.1 -38.56 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.33 -177.638 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.85 -40.2 96.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 110.046 -176.025 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.13 -57.76 11.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.456 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.47 ' CE ' HG21 ' A' ' 11' ' ' VAL . 42.8 mtt -54.16 -45.52 72.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.983 178.855 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -48.83 -49.1 40.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 -178.721 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -50.61 15.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 -177.728 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.79 -69.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -177.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.4 m-85 -75.43 -1.72 25.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -177.242 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.5 54.97 11.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.069 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.528 HG13 ' O ' ' B' ' 32' ' ' VAL . 14.6 p -119.13 61.52 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 0.78 . . . . 0.0 109.316 178.365 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 82.5 p -107.96 72.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.006 -178.814 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -176.95 95.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.354 -179.712 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -161.63 90.6 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.924 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 64.53 131.8 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.114 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.396 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 79.5 p . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -101.18 59.14 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.515 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.8 p -74.72 163.05 28.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.398 179.881 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.4 mtmt -62.85 -36.95 84.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -58.81 -44.24 90.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -178.655 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -53.86 -29.27 40.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 -179.684 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 26.4 mm -79.11 -30.1 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.346 -177.603 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.3 mm -61.15 -47.9 91.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -71.1 -17.32 62.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.308 -179.336 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.47 -31.12 60.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -178.126 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.418 HG21 ' CE ' ' B' ' 26' ' ' MET . 25.0 t -83.89 -26.19 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.343 179.816 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.414 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -92.23 13.7 18.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.59 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.41 -28.4 8.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.81 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 59.9 mtt -94.42 168.28 10.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 111.04 -177.783 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.65 160.48 32.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.025 -179.489 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 53.2 t -57.72 -44.52 85.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.644 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmt -55.88 -45.04 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -178.787 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -61.08 -29.71 69.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -178.671 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.7 t -80.2 -31.51 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -178.12 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.8 t -65.3 -53.26 42.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 178.035 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.7 mm-40 -56.29 -46.01 79.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 110.309 179.358 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.8 tp -54.14 -66.02 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.092 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -46.47 -45.16 6.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -178.57 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.2 m -60.4 -38.32 83.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 110.001 -177.455 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.82 -66.88 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -178.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.423 ' CE ' HG21 ' B' ' 11' ' ' VAL . 55.8 mtt -48.56 -39.78 24.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 -177.739 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -52.37 -48.23 65.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -78.58 -45.24 22.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -178.242 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.9 tptt -52.4 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -178.743 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -75.32 -0.17 18.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -178.924 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.05 53.22 7.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 178.475 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.647 ' O ' HG13 ' A' ' 32' ' ' VAL . 7.5 p -121.06 63.45 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 -179.72 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.481 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 37.0 t -149.11 73.95 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.005 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.481 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 177.32 68.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 178.883 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -170.85 73.39 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.246 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.05 114.38 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.556 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.289 179.722 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.8 mt -102.03 60.45 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.301 -178.453 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 19.3 p -77.91 159.9 28.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.369 178.546 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -53.83 -46.6 71.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.229 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -60.83 -49.26 78.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.349 -178.151 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 32.4 mm-40 -51.18 -28.21 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 110.285 -177.567 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.8 mt -80.29 -33.9 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -176.28 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.2 mm -57.28 -42.92 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.261 179.582 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -76.36 -18.49 58.87 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.388 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.11 59.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.078 . . . . 0.0 109.341 -178.666 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.423 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.2 t -78.63 -22.51 13.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.697 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.83 0.16 57.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 109.292 179.238 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.94 -22.75 15.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.328 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -98.23 169.41 9.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -178.494 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.01 161.07 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.998 -179.502 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.0 t -61.4 -46.0 97.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.69 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 19.6 mtt -57.2 -47.33 81.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -59.73 -31.7 69.87 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.284 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 28.8 t -78.32 -29.21 15.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 -176.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 8.4 t -65.56 -36.84 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.25 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.0 mm-40 -66.66 -51.2 58.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.5 tp -54.01 -61.34 2.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 177.139 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 41.2 mt -47.72 -39.59 7.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -178.892 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.4 m -68.8 -39.35 80.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.021 -176.063 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.247 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' A' ' 11' ' ' VAL . 58.0 mtt -51.55 -43.83 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 111.005 -179.364 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -50.08 -44.7 52.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.297 -179.206 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -77.84 -48.47 16.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -178.3 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tpmt? -53.42 -68.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -178.119 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.414 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 98.1 m-85 -74.99 -0.4 18.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.432 1.082 . . . . 0.0 111.013 -177.927 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 47.72 48.46 23.41 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.467 1.104 . . . . 0.0 111.038 178.483 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.647 HG13 ' O ' ' B' ' 32' ' ' VAL . 8.9 p -113.91 58.55 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 0.0 109.284 178.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 47.0 p -105.0 66.55 0.76 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.233 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -178.75 85.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 179.848 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -178.03 109.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.35 -179.653 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.52 105.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.294 -179.264 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 109.281 179.887 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.7 t . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.4 mt -106.31 61.14 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.573 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.9 p -91.4 159.81 15.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.384 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mtmt -56.66 -46.74 80.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.805 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -57.6 -42.84 84.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 -178.438 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.6 mm-40 -57.29 -29.47 63.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.314 -178.371 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.551 ' HB ' HD21 ' B' ' 22' ' ' LEU . 8.5 mm -77.45 -32.45 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 -177.785 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -57.69 -48.57 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 109.36 179.448 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -72.04 -10.49 59.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.248 -178.003 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -79.15 -38.59 35.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -177.845 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.415 HG11 ' CE ' ' B' ' 26' ' ' MET . 49.6 t -78.09 -27.29 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 179.767 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.41 -0.36 45.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.107 . . . . 0.0 109.337 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.12 -28.92 14.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.422 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 49.6 mtt -100.32 169.36 9.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -177.892 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.532 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.52 162.64 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 110.018 -179.449 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 57.8 t -59.59 -45.04 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.258 -178.62 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -55.79 -48.93 74.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -178.88 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -63.22 -30.29 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -178.103 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 15' ' ' SER . 56.0 t -77.28 -34.0 20.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.267 -177.365 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.2 t -57.88 -47.13 87.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -60.67 -47.72 84.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.3 tt -53.65 -65.02 0.64 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 178.89 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.475 HD13 ' HA ' ' A' ' 23' ' ' ILE . 22.9 mm -51.05 -35.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -178.142 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -66.1 -37.39 85.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.994 -176.749 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.03 -60.46 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 178.768 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.49 ' HE3' HG11 ' B' ' 11' ' ' VAL . 93.6 mtp -50.22 -40.56 47.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -51.16 -54.03 29.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.265 -179.097 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -73.37 -47.64 40.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.277 -177.684 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.29 -69.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 94.5 m-85 -74.75 -0.56 18.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.969 -177.812 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.07 54.26 8.42 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.118 . . . . 0.0 111.022 178.513 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.499 ' O ' HG22 ' A' ' 32' ' ' VAL . 7.7 p -114.37 49.38 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 0.784 . . . . 0.0 109.277 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 55.8 p -132.95 157.96 43.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.995 179.72 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -116.19 62.01 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.254 178.659 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.46 76.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 0.0 109.269 -179.605 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.72 105.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 109.352 -179.755 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 2.1 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.1 mt -101.46 58.9 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.1 p -77.51 158.48 29.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.658 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 1.9 mtpm? -54.87 -48.11 73.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.316 178.802 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -57.25 -44.74 84.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -178.55 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mm100 -52.78 -29.04 25.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -177.653 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 50.6 mm -80.19 -31.7 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -178.236 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.7 mm -60.76 -49.82 82.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 109.337 -179.699 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.54 -15.55 60.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.263 -177.653 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -40.18 47.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.49 HG11 ' HE3' ' A' ' 26' ' ' MET . 46.2 t -70.66 -29.73 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.6 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.08 3.4 30.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 179.893 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.08 -27.06 13.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.84 169.18 10.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -177.744 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.05 159.84 27.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 -179.266 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 16' ' ' VAL . . . . . 0.421 ' O ' HG23 ' B' ' 20' ' ' VAL . 66.1 t -54.71 -44.24 69.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.328 -179.836 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.01 -47.73 77.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.286 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -61.38 -27.9 68.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -178.558 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 56.1 t -80.38 -29.82 12.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -177.911 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 20' ' ' VAL . . . . . 0.421 HG23 ' O ' ' B' ' 16' ' ' VAL . 53.3 t -70.7 -47.66 62.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 178.589 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -57.68 -46.96 83.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 178.374 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.551 HD21 ' HB ' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -56.75 -66.33 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.313 179.1 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 56.7 mt -47.62 -36.18 4.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 -177.576 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -69.82 -40.38 75.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.567 1.167 . . . . 0.0 110.034 -177.126 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.58 -63.09 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 109.335 -179.016 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.415 ' CE ' HG11 ' A' ' 11' ' ' VAL . 93.1 mtp -49.75 -41.9 45.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.976 -177.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -50.58 -45.69 57.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -178.833 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -81.73 -48.6 11.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 -177.424 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.69 -66.06 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -178.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.9 m-85 -74.57 -5.74 44.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.118 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 40.44 45.75 3.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.403 ' O ' HG13 ' B' ' 32' ' ' VAL . 10.8 p -105.36 56.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 0.771 . . . . 0.0 109.339 -179.523 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 54.4 m -154.98 155.21 33.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.033 179.822 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 59.37 76.24 0.36 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.563 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -172.79 78.15 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 -179.638 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -177.06 169.37 2.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 -179.774 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.962 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 16.2 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.981 -0.378 . . . . 0.0 109.981 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.4 mm -95.15 57.57 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.866 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p -89.28 159.17 17.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.354 -179.899 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 15.7 mtmt -61.54 -44.63 96.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 -178.885 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -57.73 -42.48 83.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 -178.015 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -57.81 -27.5 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.296 -177.919 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 50.5 mm -78.84 -30.53 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -178.491 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.815 HD11 ' HB1' ' B' ' 25' ' ' ALA . 45.7 mt -59.47 -46.82 92.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 178.811 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -66.79 -20.42 65.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.321 -178.001 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.33 -34.37 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 -179.55 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -80.47 -19.84 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.04 7.36 40.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.72 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.51 -24.79 13.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 -179.146 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtt -94.39 168.75 10.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 111.036 -178.487 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.708 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.66 163.39 23.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.021 -179.662 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.2 t -59.81 -43.64 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 26.8 mtm -60.11 -46.81 88.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 179.592 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -60.39 -29.28 68.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 -179.203 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 15' ' ' SER . 94.6 t -77.25 -37.41 25.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.236 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -58.92 -51.36 73.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 178.576 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -55.04 -44.21 74.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.245 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -56.58 -69.12 0.16 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.408 ' HA ' HD13 ' A' ' 23' ' ' ILE . 28.3 mm -45.69 -43.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -178.379 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -59.76 -41.06 90.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 109.988 -178.399 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.792 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.43 -61.49 2.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.736 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 92.1 mtp -51.34 -40.53 59.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.964 -179.125 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -49.51 -47.02 49.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.29 -179.605 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -75.71 -50.36 15.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 110.34 -179.074 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.95 -66.07 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -178.1 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 78.0 m-85 -73.18 -2.78 23.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 -178.538 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.01 52.3 6.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.991 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.604 ' O ' HG13 ' A' ' 32' ' ' VAL . 8.9 p -118.47 61.57 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 0.772 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 34.3 m -110.0 56.94 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.996 179.473 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -173.35 87.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.302 -179.021 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.78 75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.104 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.93 111.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.637 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 -179.703 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 63.0 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.7 mt -102.29 59.13 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.333 179.898 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.5 p -79.6 159.2 26.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.434 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 4' ' ' LYS . . . . . 0.42 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.2 OUTLIER -58.24 -43.83 87.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.35 -179.633 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.8 m-20 -59.95 -40.62 89.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.282 -178.914 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 37.9 mm-40 -63.12 -25.78 68.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -178.246 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.42 HD12 ' HA ' ' B' ' 4' ' ' LYS . 72.2 mt -77.01 -31.74 18.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.004 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.792 HD11 ' HB1' ' A' ' 25' ' ' ALA . 57.0 mt -61.23 -50.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 179.65 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -68.02 -15.84 63.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.29 -179.164 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.403 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.15 -42.01 39.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.834 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 34.1 t -74.34 -20.22 17.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 -177.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.12 7.82 35.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.344 179.207 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.96 -28.1 12.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -178.382 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.69 170.28 9.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -178.782 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 160.42 27.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 110.034 -178.903 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.7 t -55.49 -45.78 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 109.251 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.4 mmt -54.39 -46.03 73.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -62.04 -31.0 71.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -178.495 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 67.1 t -77.86 -30.25 16.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -178.2 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.3 -43.5 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 178.082 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -64.98 -44.84 88.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.264 178.243 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -64.0 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.156 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 70.6 mt -48.97 -48.53 16.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -178.797 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -56.85 -38.81 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -177.867 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.815 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.95 -66.64 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -178.527 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 57.9 mtt -49.68 -42.0 44.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 111.03 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -48.67 -44.65 37.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.282 -179.073 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -80.3 -50.84 9.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.318 -179.304 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 tptp -48.55 -64.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 -178.048 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.654 ' O ' HG23 ' B' ' 32' ' ' VAL . 70.9 m-85 -73.12 -12.81 61.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.992 -177.387 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 38.68 39.15 0.79 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 0.0 111.013 179.404 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.681 ' O ' HG12 ' B' ' 32' ' ' VAL . 33.2 t -132.33 68.98 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.276 179.123 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 46.3 t -140.36 92.41 2.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 110.008 -179.772 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -174.4 66.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.324 179.812 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.75 80.12 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 109.352 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.76 167.88 2.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.532 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.727 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 27.5 p . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.1 mt -103.95 60.91 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 179.488 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 37.0 p -79.13 158.36 27.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.364 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HD3' HD13 ' B' ' 22' ' ' LEU . 17.9 mmtt -59.34 -46.55 88.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.096 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 -42.6 78.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 -178.917 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.58 -27.33 66.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -177.606 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.413 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 92.9 mt -76.32 -30.5 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -178.868 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.6 mm -60.22 -51.06 77.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.288 178.185 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.5 mt-10 -64.79 -17.8 64.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -178.511 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.48 -35.9 58.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -178.411 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.578 HG21 ' CE ' ' B' ' 26' ' ' MET . 30.3 t -76.33 -23.76 15.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.827 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.43 1.8 54.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 178.354 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.89 -26.96 11.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 -179.127 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 55.0 mtt -96.45 169.02 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 -177.917 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.05 160.84 23.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 109.979 -179.496 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.2 t -55.21 -45.46 77.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.21 -46.07 68.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 -179.243 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -60.55 -33.57 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -178.785 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 84.0 t -77.81 -29.33 15.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 -177.655 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 13.8 t -67.39 -42.46 87.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.872 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.35 -50.73 72.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 178.728 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' B' ' 7' ' ' ILE . 10.0 tp -53.06 -63.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 179.47 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.525 HG22 ' OE1' ' A' ' 27' ' ' GLU . 97.4 mt -46.76 -47.95 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -178.587 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 m -58.51 -37.61 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.007 -177.479 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.48 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -178.721 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' B' ' 11' ' ' VAL . 49.5 mtt -51.91 -42.63 62.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 111.045 -178.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.525 ' OE1' HG22 ' A' ' 23' ' ' ILE . 10.8 mt-10 -50.46 -46.3 56.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 110.291 -179.556 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -78.75 -46.87 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -177.425 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.53 -65.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.283 -178.322 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' PHE . . . . . 0.767 ' O ' HG23 ' A' ' 32' ' ' VAL . 92.4 m-85 -74.4 -3.12 28.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.206 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.95 48.24 14.14 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 178.078 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.767 HG23 ' O ' ' A' ' 30' ' ' PHE . 84.6 t -126.22 65.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.785 . . . . 0.0 109.344 177.56 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 5.6 m -82.48 84.65 7.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.015 179.171 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 45.96 74.42 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 -178.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -164.22 88.6 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 -179.749 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.24 159.87 0.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.839 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 -179.87 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 89.6 p . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.991 -0.374 . . . . 0.0 109.991 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.2 mt -100.08 59.12 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.348 -179.787 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 42.9 p -85.08 157.07 20.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -45.08 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.424 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -57.33 -44.54 84.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 -177.019 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.67 -25.47 62.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 -177.31 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.46 ' HB ' HD11 ' A' ' 22' ' ' LEU . 23.0 mm -80.33 -29.47 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -178.3 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 27.4 mm -62.68 -49.45 83.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.762 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -70.11 -17.94 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -178.246 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.98 32.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 11' ' ' VAL . . . . . 0.429 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 14.1 t -67.43 -23.04 29.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.304 -178.162 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 12' ' ' ALA . . . . . 0.407 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -92.75 -4.96 52.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 -178.438 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.36 -24.96 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -178.295 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -102.0 173.23 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.045 -178.568 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.94 159.82 22.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.986 -178.334 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.7 t -55.71 -44.1 75.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.65 -46.15 67.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 -178.585 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -63.08 -29.77 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.285 -178.688 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 98.0 t -80.2 -29.13 12.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 25.0 t -68.46 -34.08 63.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.093 . . . . 0.0 109.26 179.336 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.73 -46.85 70.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.272 179.167 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.488 HD13 ' HD3' ' A' ' 4' ' ' LYS . 13.6 tp -53.78 -57.33 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 177.325 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 51.8 mt -53.41 -40.88 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 -177.773 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.53 -37.4 86.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.933 -177.124 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.75 0.48 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -178.676 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.578 ' CE ' HG21 ' A' ' 11' ' ' VAL . 46.9 mtt -49.93 -39.68 40.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 111.015 -178.841 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -53.62 -46.48 70.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.263 -179.003 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -45.07 19.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 -177.602 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -69.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -178.266 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.455 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.5 m-85 -75.43 -4.79 41.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.99 -177.572 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 56.08 58.84 12.22 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 179.355 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 79.9 t -128.25 67.39 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.34 178.848 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 42.7 t -101.53 70.21 1.27 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.018 -179.753 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -165.5 84.92 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.63 74.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -175.51 67.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.142 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -177.612 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.1 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -105.37 60.87 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 179.635 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p -99.64 160.26 14.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.429 -179.66 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.4 mppt? -61.65 -38.47 87.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -59.04 -43.88 91.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.191 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 56.2 mm-40 -56.62 -26.71 56.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 110.293 -178.294 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.563 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -78.71 -32.55 16.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -178.878 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.734 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.1 mt -59.32 -48.9 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 178.14 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 mt-10 -65.39 -14.05 60.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.95 -44.52 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.762 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.5 t -68.49 -25.51 31.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.34 5.4 34.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 -179.563 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.25 -29.4 12.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.149 . . . . 0.0 109.358 -179.107 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.68 170.62 8.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 111.026 -179.216 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.98 166.76 21.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.02 -178.199 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 74.1 t -60.9 -46.38 96.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.549 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.0 mtt -58.08 -46.74 84.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 111.049 179.394 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 18.6 t70 -58.84 -34.91 72.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.3 t -76.58 -31.17 19.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -176.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.4 t -62.67 -40.49 88.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 178.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 56.6 mm-40 -64.21 -49.19 72.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.353 179.61 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 16.0 tp -55.28 -63.88 1.02 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 178.099 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.421 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.3 mm -47.44 -40.55 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -178.429 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -66.43 -40.08 89.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.977 -177.007 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.21 -56.17 21.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 179.699 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.0 mtp -53.44 -46.01 69.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.044 179.419 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -46.77 -48.61 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.356 -178.809 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -77.93 -46.83 20.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.328 -177.337 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -52.44 -66.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -178.661 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.35 -2.46 25.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.961 -178.917 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.22 53.73 6.56 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 178.192 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.49 ' O ' HG22 ' A' ' 32' ' ' VAL . 7.7 p -112.42 56.77 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 109.341 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 31.2 t -132.41 93.51 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.013 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.39 62.36 0.27 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.36 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -175.06 74.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.499 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 59.28 173.67 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.639 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 179.268 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 32.8 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 mt -96.82 58.01 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 22.8 p -74.23 161.1 30.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.425 -179.801 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -61.22 -38.75 87.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 177.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -57.57 -42.66 83.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -178.437 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 28.4 mm-40 -57.52 -27.33 62.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -178.512 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.1 mm -79.32 -29.3 13.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.291 -178.402 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 44.0 mm -60.7 -48.85 86.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 179.189 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 52.6 mt-10 -74.43 -11.34 60.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 1.167 . . . . 0.0 110.304 -178.409 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.4 38.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -178.196 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -71.95 -28.23 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.128 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.67 4.83 23.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.259 -179.707 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -25.42 16.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.538 1.149 . . . . 0.0 109.296 -179.092 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.19 170.22 9.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -178.88 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.04 159.91 26.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.677 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 69.8 t -53.56 -46.53 60.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 32.7 mtt -57.89 -47.01 84.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 -179.745 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -58.73 -34.88 71.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.204 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.6 t -77.01 -31.53 18.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -177.031 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.4 t -64.08 -44.13 97.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.059 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -60.88 -46.82 89.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 178.924 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 27.4 tp -56.27 -65.59 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.319 179.004 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 26.8 mm -46.25 -42.97 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -178.44 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.28 -39.3 94.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 -178.405 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.734 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.83 -65.35 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.379 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 56.1 mtt -48.53 -41.21 29.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.005 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -49.45 -44.21 45.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.792 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -80.71 -48.25 12.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -177.27 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 2.1 tpmt? -53.93 -64.84 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -178.345 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 80.1 m-85 -74.89 -1.78 23.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 111.039 -179.064 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.26 51.64 7.46 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.461 1.101 . . . . 0.0 111.002 179.857 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.479 ' O ' HG22 ' B' ' 32' ' ' VAL . 8.4 p -106.75 49.81 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.511 0.771 . . . . 0.0 109.331 179.749 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 69.1 p -89.87 125.4 35.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 110.044 -179.691 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -134.54 70.82 1.44 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -160.34 89.37 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.395 1.059 . . . . 0.0 109.279 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 65.05 137.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.93 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 35.2 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.378 -0.23 . . . . 0.0 110.378 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -44.05 76.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -60.15 -44.15 95.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -178.442 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -53.36 -29.39 34.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -178.703 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.521 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 41.1 mm -77.94 -34.58 19.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -178.313 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.838 HD11 ' HB1' ' B' ' 25' ' ' ALA . 54.9 mt -57.32 -47.36 84.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.782 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -65.18 -17.33 64.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.35 -178.226 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.35 51.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 -179.532 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.34 -28.6 39.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 179.721 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.31 11.38 16.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.243 -178.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.46 -30.06 11.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -178.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.3 mpp? -103.31 171.8 7.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.395 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.65 162.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 -179.434 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.9 t -56.57 -45.69 82.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.257 -178.355 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.42 -45.51 80.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -178.411 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -61.68 -27.08 68.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.704 HG23 ' O ' ' A' ' 15' ' ' SER . 49.0 t -82.71 -27.93 8.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -177.153 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.3 t -67.09 -39.19 82.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -67.03 -47.23 72.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tp -53.75 -61.06 2.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 178.224 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -56.57 -38.36 56.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 109.334 -176.914 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -60.21 -41.84 93.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 -178.397 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.2 -55.19 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.437 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.538 ' CE ' HG21 ' B' ' 11' ' ' VAL . 48.7 mtt -54.89 -43.59 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.642 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -49.45 -49.19 46.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 -179.408 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -75.76 -48.83 20.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -177.866 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -52.22 -67.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -178.296 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.44 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 97.2 m-85 -74.43 -1.93 23.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -178.427 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 O-C-N 124.533 1.145 . . . . 0.0 110.949 178.552 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 28.4 p . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.41 -0.218 . . . . 0.0 110.41 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . 0.488 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.0 OUTLIER -55.36 -46.11 76.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.44 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -59.23 -43.27 92.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -178.095 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 -57.03 -27.39 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -178.176 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.488 HD12 ' HA ' ' B' ' 4' ' ' LYS . 15.6 mt -80.59 -29.14 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.19 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 46.0 mm -60.09 -48.84 86.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -66.52 -17.88 65.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.77 -36.07 59.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -178.804 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.538 HG21 ' CE ' ' A' ' 26' ' ' MET . 31.7 t -78.56 -17.63 13.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 -179.707 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . 0.44 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -98.86 6.8 46.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 179.51 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.66 -26.7 13.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.328 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.0 mtm -90.24 170.1 10.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 111.0 -179.567 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . 0.586 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -77.47 161.17 28.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 -178.618 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 60.5 t -59.45 -43.85 91.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -177.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.7 mmt -60.04 -46.77 88.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.976 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -59.08 -32.33 69.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.638 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.586 HG23 ' O ' ' B' ' 15' ' ' SER . 89.7 t -77.7 -34.29 19.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.347 -177.878 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.9 t -61.43 -47.22 94.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 178.905 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -60.95 -44.78 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.472 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.402 ' O ' ' HB3' ' B' ' 25' ' ' ALA . 6.9 tt -56.16 -64.77 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.817 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.9 mm -47.26 -45.01 8.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -62.42 -37.12 84.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.984 -177.752 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.838 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.41 -66.84 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -50.04 -40.01 43.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 0.0 111.017 -179.591 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -50.31 -45.39 54.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 -179.193 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -80.08 -48.52 13.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -178.374 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.3 -67.09 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.326 -178.637 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.142 . . . . 0.0 110.976 -178.436 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 23.8 p . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.54 -43.94 76.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.808 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -59.36 -47.07 86.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -178.808 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 -55.53 -26.41 42.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.256 -177.856 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.54 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.0 mm -79.26 -31.76 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 -178.414 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 42.3 mm -58.15 -50.36 78.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.711 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.37 -16.94 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 110.286 -179.583 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.62 -43.05 39.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.281 -178.755 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.508 HG21 ' CE ' ' B' ' 26' ' ' MET . 18.9 t -72.34 -19.34 19.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.068 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.45 12.22 25.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 178.61 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.99 -29.05 9.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.775 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.82 173.31 7.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 -179.256 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.414 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -75.57 166.5 23.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 178.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.7 t -65.24 -44.69 95.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.784 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -58.74 -46.79 86.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.978 -179.658 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -57.39 -37.16 72.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 15' ' ' SER . 61.4 t -76.16 -32.3 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -177.374 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 8.9 t -62.11 -46.09 97.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 178.759 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -57.0 -44.04 82.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.273 178.761 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.484 HD11 HG21 ' B' ' 7' ' ' ILE . 8.1 tt -56.28 -67.41 0.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 178.667 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.9 mm -47.81 -38.56 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 -177.714 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -67.78 -39.57 84.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.001 -177.425 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.619 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -58.1 -63.56 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 -178.723 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.424 ' HG3' HD13 ' B' ' 8' ' ' ILE . 59.2 mtt -49.52 -43.5 45.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 111.0 -179.397 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -49.52 -47.82 48.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.3 -178.882 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -79.09 -50.83 10.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.299 -177.418 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -65.19 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -178.151 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 63.8 m-85 -73.76 -6.27 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 -178.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.602 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 35.0 p . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 110.432 -0.21 . . . . 0.0 110.432 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -42.51 76.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 179.797 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 44.0 m-20 -61.11 -40.3 93.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -177.383 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -58.83 -27.03 64.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -178.523 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.484 HG21 HD11 ' A' ' 22' ' ' LEU . 28.9 mm -79.37 -32.56 14.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -179.281 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.619 HD11 ' HB3' ' A' ' 25' ' ' ALA . 15.9 mm -58.6 -49.29 83.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.522 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -69.9 -15.28 63.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 110.308 -178.473 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.48 -45.69 24.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.438 HG13 HG21 ' B' ' 19' ' ' VAL . 23.6 t -72.93 -16.6 17.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.323 -178.203 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.1 -9.57 50.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.33 179.031 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.99 -27.09 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 109.335 -178.425 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.8 mtp -84.61 169.56 14.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.4 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . 0.474 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -80.43 162.19 24.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.016 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 87.8 t -61.23 -46.25 96.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.586 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 9.9 mtp -61.07 -47.25 87.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.99 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 t70 -56.5 -32.81 65.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -178.852 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.474 HG23 ' O ' ' B' ' 15' ' ' SER . 54.3 t -78.33 -42.53 26.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 -178.295 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.3 t -55.06 -45.12 76.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.658 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 29.2 mm-40 -59.8 -49.53 77.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.2 tp -53.84 -64.36 0.85 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.273 179.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . 0.4 ' HA ' HD13 ' B' ' 23' ' ' ILE . 28.5 mm -47.97 -48.32 12.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 -178.308 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.8 m -57.49 -39.12 75.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.965 -176.322 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.74 -60.14 4.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 -179.279 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.508 ' CE ' HG21 ' A' ' 11' ' ' VAL . 47.8 mtt -52.93 -44.05 66.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 -179.874 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -50.82 -45.18 59.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.242 -177.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 tt0 -81.05 -41.82 22.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -177.064 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -59.05 -65.17 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -177.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 94.3 m-85 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.057 -179.839 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.0 p . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.395 -0.224 . . . . 0.0 110.395 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -45.54 80.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -179.21 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -59.88 -44.48 94.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -178.502 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 16.9 mm-40 -56.67 -27.32 58.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 -178.176 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.561 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.4 mt -77.72 -33.73 19.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.323 -178.358 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.793 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.5 mt -56.44 -47.82 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.284 178.701 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 62.6 mt-10 -64.2 -16.31 61.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 -178.519 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.561 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.34 -44.67 28.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.328 179.776 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -64.6 -27.79 43.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.837 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.87 5.86 20.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -178.656 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.44 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -98.15 -28.7 13.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.335 -179.844 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -102.29 171.07 7.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.005 -178.279 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.26 166.49 21.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -178.341 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 78.1 t -57.35 -43.65 82.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.525 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.47 -45.65 76.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.908 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.4 t0 -56.35 -33.93 66.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 -179.878 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.8 t -77.33 -35.12 21.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -61.02 -48.81 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -60.2 -49.34 78.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.33 -179.57 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.418 ' O ' ' HB3' ' A' ' 25' ' ' ALA . 5.0 tp -53.98 -64.12 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.8 mm -47.21 -49.79 7.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.44 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.0 -38.21 72.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -176.916 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 22' ' ' LEU . . . -58.38 -57.04 14.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.633 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.567 ' CE ' HG21 ' B' ' 11' ' ' VAL . 41.9 mtt -52.16 -45.45 65.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 111.004 -179.428 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -48.56 -45.1 37.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -79.62 -44.8 20.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.309 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -55.52 -65.7 0.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -178.116 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.519 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 96.3 m-85 -74.28 -5.0 39.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 111.048 -178.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.461 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 31.2 p . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.408 -0.219 . . . . 0.0 110.408 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -38.14 86.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -58.95 -45.35 90.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.077 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 9.4 mm100 -53.26 -29.55 33.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.168 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.454 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 12.3 mm -77.96 -32.16 17.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -178.601 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 49.8 mm -59.42 -50.49 79.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.02 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.07 -16.9 64.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -178.357 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.454 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.12 -39.8 60.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.515 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.567 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.0 t -70.44 -24.91 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.166 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . 0.519 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -90.16 9.21 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.464 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.27 -27.12 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 179.554 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -93.61 170.1 9.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.298 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.93 161.26 27.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.983 -179.244 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.93 -46.24 83.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -46.54 88.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.715 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -57.06 -33.49 67.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 48.6 t -79.36 -31.71 14.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -177.198 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.1 t -64.08 -41.68 93.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 178.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -65.87 -45.78 80.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.376 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 11.4 tp -54.95 -63.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . 0.424 HD13 ' HA ' ' B' ' 23' ' ' ILE . 29.8 mm -48.86 -48.81 15.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.257 -178.725 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.3 m -57.99 -38.26 75.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -177.77 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.793 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.11 -66.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.262 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.7 mtt -50.24 -40.97 49.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.95 -178.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mm-40 -49.62 -44.81 47.58 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -82.56 -47.91 11.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.31 -177.853 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 tptm -51.02 -65.83 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -178.29 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -178.318 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 29.2 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.433 -0.21 . . . . 0.0 110.433 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.7 mtmt -54.91 -46.17 74.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.2 m-20 -59.16 -46.7 87.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -177.266 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 32.1 mm-40 -52.19 -27.25 13.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -178.535 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.1 mt -82.74 -31.82 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -177.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 28.6 mm -61.32 -46.18 97.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 109.258 179.857 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -64.27 -17.36 63.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.27 -179.628 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.96 -42.85 37.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -177.535 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.474 HG21 ' CE ' ' B' ' 26' ' ' MET . 40.5 t -70.0 -23.71 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.714 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.46 13.17 18.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.88 -25.68 10.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.63 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -91.68 170.42 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 -177.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.444 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.82 159.93 29.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.323 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -55.25 -44.45 75.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.214 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 30.4 mtt -60.4 -48.44 81.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 111.014 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -61.63 -26.76 68.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -178.121 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.444 HG23 ' O ' ' A' ' 15' ' ' SER . 43.1 t -79.66 -44.08 23.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -55.24 -39.47 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -68.9 -44.7 72.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 179.591 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.519 HD11 ' CG2' ' B' ' 7' ' ' ILE . 11.6 tp -53.91 -63.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.266 179.375 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -51.88 -42.95 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 0.0 109.336 -178.646 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -59.34 -38.78 81.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 -177.302 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.52 -66.15 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.243 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.454 ' CE ' HG21 ' B' ' 11' ' ' VAL . 43.7 mtt -48.24 -40.02 23.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 -178.249 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -51.6 -48.65 63.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.337 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -80.21 -45.88 17.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.319 -178.088 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.7 tptm -49.48 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.31 -178.563 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -75.16 -5.36 43.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.949 -179.398 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.116 . . . . 0.0 110.967 178.931 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 33.0 p . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.446 -0.205 . . . . 0.0 110.446 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 30.6 mtmt -54.4 -46.7 73.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.898 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -57.55 -45.1 85.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.695 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 13.6 mm-40 -51.32 -27.84 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.519 ' CG2' HD11 ' A' ' 22' ' ' LEU . 2.1 mp -83.89 -32.36 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.133 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 33.7 mm -60.04 -44.39 94.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.501 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.32 -16.4 59.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -178.796 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.12 -37.88 53.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 -178.808 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.454 HG21 ' CE ' ' A' ' 26' ' ' MET . 42.5 t -76.62 -23.95 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.903 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.39 15.69 8.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.331 179.738 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.22 -24.04 12.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.336 -179.367 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.5 mpp? -101.2 174.55 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.975 -179.13 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.32 159.86 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.969 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.4 t -53.76 -45.17 61.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.014 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -45.43 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.395 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -65.51 -24.89 67.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.259 -177.656 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 71.5 t -84.07 -29.66 7.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -178.513 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 19.2 t -65.78 -46.93 87.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 179.397 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -64.88 -43.82 91.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.774 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.4 tp -56.88 -61.43 2.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.061 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -56.41 -34.86 41.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -176.609 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 4.4 m -64.54 -42.48 95.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.028 -178.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.09 -61.19 2.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.806 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.474 ' CE ' HG21 ' A' ' 11' ' ' VAL . 43.5 mtt -51.35 -44.11 61.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 111.026 -179.024 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -49.38 -46.22 46.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.23 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.69 -51.17 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -178.4 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tppt? -49.72 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -177.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . 0.42 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -178.081 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 19.4 p . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -55.6 -46.91 77.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -61.2 -41.41 96.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -177.699 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.4 mm-40 -56.88 -25.12 56.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -177.448 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.618 HG21 HD11 ' B' ' 22' ' ' LEU . 7.3 mt -83.34 -32.67 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -179.593 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.708 HD11 ' HB1' ' B' ' 25' ' ' ALA . 55.4 mt -61.23 -51.71 69.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.409 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.65 -19.19 65.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -178.201 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.411 ' O ' ' HB3' ' A' ' 13' ' ' ALA . . . -74.89 -39.38 61.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.695 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.1 t -67.12 -28.92 44.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.501 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.82 6.37 28.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.748 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -101.29 -29.24 12.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 -179.386 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -100.63 172.78 6.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 110.974 -178.701 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 165.64 23.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.012 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.445 ' O ' HG23 ' A' ' 20' ' ' VAL . 65.1 t -61.4 -45.36 98.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.51 -46.18 77.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -179.815 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -58.8 -34.18 71.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -179.224 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 79.6 t -80.34 -29.69 12.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -176.883 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.445 HG23 ' O ' ' A' ' 16' ' ' VAL . 25.4 t -64.69 -45.48 95.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.378 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -61.97 -47.17 86.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.324 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.413 HD11 ' CG2' ' B' ' 7' ' ' ILE . 13.8 tp -54.7 -63.94 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.049 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 9.7 mm -49.48 -40.48 14.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.45 -38.95 91.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.009 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.628 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -61.33 -62.86 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.288 -179.159 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.535 ' CE ' HG11 ' B' ' 11' ' ' VAL . 90.7 mtp -49.53 -41.03 40.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 -179.097 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -50.08 -51.67 40.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.301 -178.572 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -77.75 -48.42 16.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -178.103 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.61 -68.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -177.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.3 m-85 -74.11 -11.17 60.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 -176.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 178.872 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 20.5 p . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.404 -0.221 . . . . 0.0 110.404 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -45.71 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.891 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 33.6 m-20 -58.73 -43.69 90.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.313 -179.436 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -58.64 -25.61 62.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 -178.749 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.413 ' CG2' HD11 ' A' ' 22' ' ' LEU . 7.6 mm -80.81 -28.65 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.088 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.628 HD11 ' HB3' ' A' ' 25' ' ' ALA . 19.1 mm -60.68 -44.07 96.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 178.746 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -76.23 -14.74 60.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.257 -179.158 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.55 -37.52 50.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -177.725 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.535 HG11 ' CE ' ' A' ' 26' ' ' MET . 45.8 t -75.79 -29.63 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 179.82 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -80.93 2.35 27.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.41 -26.45 15.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 109.34 179.541 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 60.1 mtt -96.86 169.48 9.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -178.169 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.63 160.97 27.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.993 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 48.0 t -56.54 -44.9 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.303 -179.171 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 20.4 mmm -56.67 -47.42 79.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.011 -178.719 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -57.83 -31.88 67.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 -178.863 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 62.1 t -77.48 -39.46 27.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -177.303 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 18.7 t -59.18 -46.21 92.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.318 178.322 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -64.19 -44.68 91.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.112 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.618 HD11 HG21 ' A' ' 7' ' ' ILE . 10.1 tt -54.95 -65.02 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.342 179.749 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . 0.439 HG22 ' OE1' ' B' ' 27' ' ' GLU . 54.5 mt -46.37 -53.72 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.098 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.2 m -55.62 -36.53 67.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 -177.089 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.708 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.0 -62.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -177.265 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 62.6 mtt -49.57 -41.7 42.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -177.182 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . 0.439 ' OE1' HG22 ' B' ' 23' ' ' ILE . 0.9 OUTLIER -49.52 -43.61 45.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.311 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -79.81 -49.79 11.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 110.345 -179.01 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.1 tptp -51.61 -63.73 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -178.19 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 76.3 m-85 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.029 -178.248 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.1 p . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.392 -0.225 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -56.26 -46.1 79.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.7 -45.48 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.047 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -53.04 -28.97 27.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.338 -178.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.479 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 36.5 mt -80.72 -33.02 13.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -178.332 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 49.7 mm -59.26 -45.14 93.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 178.108 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 36.7 mt-10 -69.25 -15.7 63.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 110.313 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.07 -42.26 39.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 -178.834 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.427 HG13 HG22 ' A' ' 19' ' ' VAL . 40.2 t -71.88 -23.35 22.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.34 179.841 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.54 9.24 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.273 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.41 -28.34 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.27 -179.099 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.2 mtt -97.11 169.82 9.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 -177.466 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.2 164.3 26.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.028 -178.792 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.7 t -55.63 -43.86 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.08 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -52.06 -45.66 64.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.982 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -61.4 -32.16 72.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 -178.494 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.427 HG22 HG13 ' A' ' 11' ' ' VAL . 63.6 t -78.43 -29.94 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 -177.54 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 23.3 t -69.7 -50.03 53.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.645 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mm-40 -61.15 -46.63 89.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.767 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.3 tp -56.05 -64.16 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 -179.845 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.8 mm -51.0 -40.07 20.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -177.76 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -62.12 -39.8 93.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.998 -177.472 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -62.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.237 -178.65 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 47.1 mtt -51.21 -43.53 61.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -178.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -49.63 -48.05 49.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.302 -178.884 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 tt0 -78.65 -51.35 9.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.0 tttp -49.17 -67.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -178.319 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 83.7 m-85 -74.3 -7.31 52.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.982 -177.403 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.536 1.147 . . . . 0.0 110.979 179.105 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.2 mtmp? -54.71 -45.35 74.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.503 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -58.52 -49.06 78.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 -177.564 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -52.19 -26.42 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.29 -178.123 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.0 mm -81.59 -33.34 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 -178.168 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.6 mm -59.3 -45.59 93.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.396 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -68.5 -15.59 63.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 -178.829 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.3 -42.23 55.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -178.334 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 15.2 t -73.48 -21.23 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -179.589 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.61 12.67 16.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 179.149 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.28 -27.65 9.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 -179.745 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -97.8 170.68 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -178.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . 0.434 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -78.6 166.18 22.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.968 -179.27 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.428 ' O ' HG23 ' B' ' 20' ' ' VAL . 94.0 t -62.62 -45.36 99.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 -178.918 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.78 -46.78 89.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.976 -179.509 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -62.51 -30.88 71.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -178.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.434 HG23 ' O ' ' B' ' 15' ' ' SER . 23.8 t -78.23 -32.49 17.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -178.197 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . 0.428 HG23 ' O ' ' B' ' 16' ' ' VAL . 7.6 t -60.31 -46.12 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.543 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -59.67 -48.96 79.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -54.05 -65.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 178.815 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 65.1 mt -48.41 -44.81 13.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -178.395 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -57.05 -39.06 74.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 -176.888 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.19 -60.36 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 179.552 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.409 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -51.67 -43.6 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.972 -179.671 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -50.83 -46.13 59.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.344 -178.823 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.18 -49.48 15.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -178.055 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -53.4 -68.26 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 -177.463 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . 0.415 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.968 -177.424 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.1 p . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.7 mtmp? -58.94 -39.25 81.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.311 178.133 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 38.5 m-20 -60.85 -47.72 85.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -176.745 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -49.53 -29.89 7.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.285 -178.341 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.47 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.1 mm -80.26 -35.12 15.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -178.113 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.405 ' CD1' ' HB3' ' B' ' 25' ' ' ALA . 47.0 mm -60.88 -47.86 91.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.643 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.6 mm-40 -67.95 -15.35 63.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.295 -178.695 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.14 -38.56 56.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.159 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.479 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.1 t -76.21 -24.34 16.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -178.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.69 1.11 47.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 179.158 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.48 -25.61 12.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.662 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 6.9 mtt -93.95 169.2 10.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -178.134 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.42 163.91 21.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.032 -179.408 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.6 t -57.04 -44.34 82.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.467 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.91 -45.09 78.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.537 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -61.87 -26.87 68.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -178.517 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -83.83 -29.16 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 -178.626 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 39.6 t -69.73 -43.27 80.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 178.914 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -64.14 -49.42 72.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 110.327 179.449 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.9 tp -55.59 -59.71 4.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 178.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 6.6 mm -51.59 -38.5 21.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.243 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -67.26 -38.36 84.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.999 -177.837 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -62.7 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 178.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.482 ' CE ' HG11 ' B' ' 11' ' ' VAL . 91.0 mtp -49.68 -40.62 40.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 111.039 -179.252 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 -50.87 -52.38 42.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.265 -178.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -76.04 -47.36 25.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.275 -177.427 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.1 tptp -51.12 -69.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 92.9 m-85 -75.06 0.07 17.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.949 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 110.992 179.582 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 18.4 p . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.399 -0.223 . . . . 0.0 110.399 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mtmp? -56.19 -45.81 79.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.634 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -59.92 -48.32 82.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.258 -177.81 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -50.48 -31.47 15.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 -178.683 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.532 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 59.1 mt -77.68 -32.15 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -177.054 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.0 mm -57.05 -45.05 83.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.639 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -72.65 -11.8 60.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.323 -178.541 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.76 -42.28 41.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -178.198 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.482 HG11 ' CE ' ' A' ' 26' ' ' MET . 38.4 t -71.06 -29.87 38.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.63 3.18 33.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.673 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.24 -26.44 13.33 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 46.4 mtt -97.69 168.6 10.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 111.015 -178.781 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . 0.427 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -74.8 159.02 32.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.949 -178.764 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 90.7 t -56.69 -45.75 82.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.61 -45.61 85.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 110.998 -178.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -58.57 -27.95 65.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.427 HG23 ' O ' ' B' ' 15' ' ' SER . 75.2 t -80.89 -29.03 11.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -177.592 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 79.6 t -69.63 -33.98 59.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 177.697 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.73 -47.77 51.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.177 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' A' ' 7' ' ' ILE . 10.2 tp -52.76 -60.07 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 177.505 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 66.6 mt -51.01 -45.68 29.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 109.346 -178.673 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -59.4 -38.4 80.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.993 -176.787 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.405 ' HB3' ' CD1' ' A' ' 8' ' ' ILE . . . -60.4 -61.26 2.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.304 -179.037 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.479 ' CE ' HG21 ' A' ' 11' ' ' VAL . 28.6 mtt -51.87 -44.07 63.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.565 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -50.22 -43.8 52.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -78.57 -49.83 12.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -177.091 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 25.8 tptt -55.35 -65.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -177.708 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -177.743 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.4 p . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.447 -0.205 . . . . 0.0 110.447 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 24.5 mtmm -57.42 -45.76 84.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.487 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 64.4 m-20 -59.42 -43.48 93.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -178.471 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.2 mm-40 -54.46 -30.18 52.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 -178.181 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 49.0 mm -76.67 -34.03 22.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 -178.364 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.743 HD11 ' HB1' ' B' ' 25' ' ' ALA . 29.3 mt -58.96 -48.37 86.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 178.698 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -71.68 -15.16 62.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.56 1.163 . . . . 0.0 110.309 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.62 -38.6 47.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.272 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.428 HG13 HG22 ' A' ' 19' ' ' VAL . 40.4 t -80.92 -18.88 11.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 109.334 -179.364 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.93 12.02 12.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -178.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.85 -24.87 13.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -178.873 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.73 171.44 8.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.996 -179.396 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.69 159.52 34.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 110.013 -179.06 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.5 t -56.69 -45.8 82.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -58.5 -46.01 87.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.991 179.203 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -62.01 -25.96 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.428 HG22 HG13 ' A' ' 11' ' ' VAL . 26.8 t -81.45 -35.35 13.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -178.87 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.5 t -64.04 -44.41 97.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.287 179.529 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -61.66 -45.82 92.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 178.55 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 7.2 tt -54.26 -66.06 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.253 178.602 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 62.3 mt -48.65 -41.33 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.349 -177.907 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -64.32 -38.12 89.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.988 -176.915 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.836 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.51 -66.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -48.97 -38.04 21.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 111.007 -178.168 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -51.87 -45.2 64.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 -179.9 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 29.1 tt0 -80.57 -48.91 12.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.327 -177.815 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 18.0 tptt -51.31 -67.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -178.48 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 80.8 m-85 -74.24 -4.96 39.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 111.03 -178.114 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.966 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 178.859 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . 0.4 ' OG1' ' NE2' ' B' ' 6' ' ' GLN . 77.9 p . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -60.79 -43.59 97.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -178.616 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.0 m-20 -57.1 -45.87 83.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 -177.537 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . 0.4 ' NE2' ' OG1' ' B' ' 3' ' ' THR . 1.5 mp0 -52.56 -28.45 20.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -177.754 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 11.3 mm -78.08 -36.14 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.139 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.836 HD11 ' HB1' ' A' ' 25' ' ' ALA . 64.8 mt -57.15 -42.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.823 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 64.3 mm-40 -71.33 -21.81 62.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.299 -179.612 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -39.96 54.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.626 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -69.38 -22.53 25.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.322 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.53 11.3 22.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.749 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.64 -25.06 13.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.281 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.32 170.94 8.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 111.017 -179.02 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.67 160.54 32.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.019 -178.154 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.405 ' O ' HG23 ' B' ' 20' ' ' VAL . 53.1 t -58.04 -46.25 88.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.289 -178.862 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 6.4 mmt -60.39 -45.99 91.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.978 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -60.32 -30.27 69.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -178.787 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 t -78.8 -39.1 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 -178.296 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 16' ' ' VAL . 40.7 t -59.21 -50.76 78.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 178.503 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.5 mt-10 -58.07 -46.32 85.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.137 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.422 ' C ' HD13 ' B' ' 22' ' ' LEU . 3.0 tm? -55.3 -67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.505 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . 0.41 ' HA ' HD13 ' B' ' 23' ' ' ILE . 27.7 mm -45.0 -49.73 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.3 -178.829 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.15 -39.18 71.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -177.778 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.743 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -61.71 -65.04 0.75 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 109.291 -179.199 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 86.4 mtp -50.08 -41.5 48.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.039 -179.269 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mm-40 -49.33 -45.0 44.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -178.875 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.59 -46.21 17.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 23.1 tptp -54.2 -65.18 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -177.844 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 81.9 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 -178.422 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.4 p . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.417 -0.216 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.61 -41.45 90.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -178.599 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -61.78 -46.58 88.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -177.897 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -28.29 50.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.55 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 74.4 mt -76.89 -33.47 21.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -177.889 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.3 mm -57.95 -50.08 79.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 -67.06 -14.26 62.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 -178.728 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.95 49.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.211 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 33.0 t -68.97 -29.03 41.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.405 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.16 0.76 43.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.09 -24.63 14.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.118 . . . . 0.0 109.239 -179.603 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -92.76 168.95 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.043 -178.246 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.52 159.56 26.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -178.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 92.6 t -56.28 -41.15 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.14 -46.48 85.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.959 -179.69 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -63.15 -29.02 70.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -178.154 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -78.88 -31.11 14.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 -178.436 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 15.5 t -68.66 -55.09 17.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.16 . . . . 0.0 109.249 178.616 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -55.43 -45.01 76.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 179.293 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.422 ' C ' HD13 ' A' ' 22' ' ' LEU . 2.9 tm? -55.29 -67.87 0.24 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.249 -179.872 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.425 ' HA ' HD13 ' A' ' 23' ' ' ILE . 24.7 mm -47.63 -43.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -178.334 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -59.63 -39.31 83.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.059 -178.484 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.716 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -63.08 -65.24 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 179.763 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 87.1 mtp -47.93 -38.91 17.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.124 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.8 mt-10 -49.85 -47.38 51.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.323 -179.521 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 27.3 tt0 -77.06 -48.42 17.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 110.282 -178.353 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -52.73 -66.33 0.4 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -178.005 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 87.3 m-85 -74.6 -4.17 35.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.969 -178.278 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.243 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 32.3 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.405 -0.22 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -62.64 -43.01 99.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.27 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -58.11 -40.95 82.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 -56.08 -27.07 52.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -178.879 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 42.9 mm -80.02 -33.15 14.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -179.186 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.716 HD11 ' HB1' ' A' ' 25' ' ' ALA . 52.4 mt -59.73 -47.82 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.524 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -71.65 -14.99 62.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -177.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.71 -33.55 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.263 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -81.62 -23.78 10.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.347 -179.142 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -87.29 6.19 34.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.27 -28.89 13.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.34 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 49.0 mtt -97.92 168.66 10.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -177.822 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.73 159.69 30.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.122 . . . . 0.0 109.989 179.66 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -56.93 -46.5 83.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 -179.307 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmt -57.53 -46.67 83.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 111.049 -179.695 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -65.62 -27.52 68.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.334 -177.692 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.2 t -78.23 -30.87 15.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -178.615 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.2 t -63.7 -47.63 90.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -57.68 -48.18 80.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.332 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.7 tp -55.01 -64.84 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.297 178.803 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 33.5 mm -52.89 -35.51 22.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -176.479 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -64.1 -40.44 96.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.987 -176.807 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.46 -57.0 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.432 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 42.8 mtt -53.3 -45.67 69.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 179.661 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -48.25 -45.3 34.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 110.263 -179.134 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.42 -50.56 11.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -176.914 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 tttt -53.02 -67.18 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 -177.508 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 95.2 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.043 -177.463 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.9 p . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.362 -0.236 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.44 -46.18 76.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.543 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -61.4 -41.01 96.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -177.415 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -57.22 -31.11 65.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -178.297 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.534 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.9 mt -74.83 -36.93 41.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.349 -178.853 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.868 HD11 ' HB1' ' B' ' 25' ' ' ALA . 59.4 mt -54.51 -48.94 69.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.232 179.331 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 -61.22 -21.02 63.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.343 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.534 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.66 -45.83 28.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.877 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 37.2 t -64.07 -25.96 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.77 -0.27 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -178.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -95.42 -27.04 15.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.335 -177.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.58 170.39 9.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 -178.87 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.91 166.9 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.979 -179.791 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 61.9 t -62.36 -45.72 98.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mtt -59.17 -46.32 88.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 110.961 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.75 -36.04 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -178.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 15' ' ' SER . 60.6 t -77.23 -32.69 19.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -177.083 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.0 t -59.96 -39.82 81.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 mm-40 -66.13 -46.0 79.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 178.879 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.48 HD11 ' HB ' ' B' ' 7' ' ' ILE . 5.4 tp -54.22 -57.79 9.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 178.059 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 80.7 mt -57.08 -37.48 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 -177.601 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -66.4 -37.53 85.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 110.029 -177.359 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.5 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -62.96 -59.87 4.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.776 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 46.5 mtt -51.62 -43.94 62.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 -179.472 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -49.62 -46.42 49.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.271 -178.572 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -81.44 -43.6 18.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.298 -176.266 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.5 -65.7 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -177.915 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.406 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 96.9 m-85 -75.05 -5.01 41.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 -179.225 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.799 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.7 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.424 -0.213 . . . . 0.0 110.424 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.57 -45.2 92.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.731 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -56.25 -44.74 79.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 -179.592 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -54.97 -25.87 32.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 110.277 -178.346 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.484 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 10.6 mm -82.8 -28.68 8.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 -178.53 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.5 HD11 ' HB3' ' A' ' 25' ' ' ALA . 26.0 mm -60.29 -41.25 86.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 179.519 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mp0 -73.3 -13.77 61.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.318 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.03 -41.42 50.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.038 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 9.8 t -79.14 -17.45 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.438 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . 0.406 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -94.05 5.36 51.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.27 179.185 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.37 -24.92 13.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.295 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 7.7 mtt -94.58 169.59 10.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.997 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . 0.8 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.23 164.16 24.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.968 -179.177 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.7 t -60.58 -43.11 93.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -178.324 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.53 -46.18 77.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 178.768 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 12.9 t0 -66.97 -24.75 66.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 -178.116 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.8 HG23 ' O ' ' B' ' 15' ' ' SER . 91.6 t -78.82 -30.56 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.271 -178.383 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 15.9 t -67.24 -47.54 81.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 178.482 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.0 mt-10 -58.01 -51.25 70.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 36.3 tp -54.11 -64.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 -179.036 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . 0.428 HD13 ' HA ' ' B' ' 23' ' ' ILE . 25.4 mm -46.8 -48.27 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 -178.108 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.1 m -59.41 -38.07 79.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -177.416 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.868 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.4 -68.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -178.486 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 52.1 mtt -51.36 -37.74 49.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -178.893 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -52.87 -44.11 66.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -178.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -82.1 -46.28 14.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -178.76 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.08 -66.9 0.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -178.41 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 74.9 m-85 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 -178.671 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.422 -0.214 . . . . 0.0 110.422 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmp? -54.38 -46.55 73.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.8 m-20 -57.84 -46.3 84.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -177.516 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 -53.98 -26.83 27.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -177.392 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.458 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 8.9 mm -80.53 -31.23 12.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -178.891 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -61.23 -51.69 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.306 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.72 -18.27 63.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.03 -41.74 49.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -178.175 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.515 HG21 ' CE ' ' B' ' 26' ' ' MET . 29.5 t -70.1 -23.23 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.733 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.66 2.47 56.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.278 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.23 -27.39 14.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -94.15 172.29 8.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 111.002 -179.446 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.422 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -79.61 161.8 25.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 -179.311 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 59.8 t -62.66 -44.81 99.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.344 179.883 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.73 -46.16 89.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -61.51 -30.4 70.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.026 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 15' ' ' SER . 27.5 t -77.65 -35.11 21.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.323 -179.085 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.3 t -59.3 -46.68 92.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 178.431 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 mm-40 -59.84 -43.53 94.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.176 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.5 tt -56.22 -65.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 178.425 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.442 ' HA ' HD13 ' A' ' 23' ' ' ILE . 23.5 mm -47.02 -41.97 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -178.543 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.05 -38.05 89.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.996 -177.803 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.842 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -58.31 -64.74 0.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 179.135 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.8 mtt -50.11 -40.89 47.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -178.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -50.49 -43.76 55.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 0.0 110.324 -179.785 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -79.65 -45.38 19.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 0.0 110.293 -178.438 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.8 tptt -56.39 -65.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -178.396 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 79.6 m-85 -73.85 -1.39 19.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.997 -179.229 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 O-C-N 124.511 1.132 . . . . 0.0 111.037 179.439 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 39.2 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -57.42 -44.64 84.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.739 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -57.96 -42.93 86.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.142 . . . . 0.0 109.326 -177.917 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.7 mm100 -56.43 -26.8 54.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 110.308 -178.29 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.48 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.8 mm -79.89 -31.79 13.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 -178.462 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.842 HD11 ' HB1' ' A' ' 25' ' ' ALA . 56.8 mt -58.87 -47.96 87.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.271 179.648 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -65.34 -18.1 65.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 -178.89 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.32 -46.25 28.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.822 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -65.01 -20.19 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -95.0 3.42 54.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.51 -27.96 13.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.41 171.49 7.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -177.689 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.24 161.05 27.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.019 -178.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.9 t -55.34 -44.81 77.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.502 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 25.0 mtt -57.11 -46.63 82.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 111.012 -179.39 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -58.19 -31.47 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.543 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 68.9 t -79.95 -32.27 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -177.757 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.5 t -64.43 -47.95 87.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 178.814 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -62.55 -42.73 99.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 178.733 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.82 -61.93 2.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.795 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.6 mm -53.3 -48.47 55.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -54.94 -39.9 69.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -176.869 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.35 -56.6 19.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -178.586 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.515 ' CE ' HG21 ' A' ' 11' ' ' VAL . 50.4 mtt -53.63 -45.41 70.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.831 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 16.8 mm-40 -47.44 -46.35 26.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -178.636 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -48.81 12.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -177.812 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 35.0 tptt -50.66 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -177.83 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 86.1 m-85 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -178.883 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 38.7 p . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.414 -0.217 . . . . 0.0 110.414 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mppt? -58.07 -44.61 87.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -178.824 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -59.28 -43.4 92.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -178.118 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 22.6 mm-40 -54.09 -28.98 42.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 -178.416 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.543 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -77.21 -35.79 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.266 -178.881 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.778 HD11 ' HB1' ' B' ' 25' ' ' ALA . 56.4 mt -55.47 -47.57 78.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.709 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -67.79 -15.86 63.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -178.361 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.99 -35.06 59.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.682 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.8 t -80.79 -19.72 11.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.19 -2.42 58.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 179.22 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.69 -26.32 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -178.078 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 56.6 mtt -96.66 168.74 10.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.037 -178.279 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.41 165.43 23.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.937 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.401 ' O ' HG23 ' A' ' 20' ' ' VAL . 76.8 t -61.75 -46.42 96.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.035 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.0 mmt -61.56 -45.83 92.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 111.025 -179.568 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -59.19 -31.91 69.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.859 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.7 t -78.21 -33.12 17.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.271 -177.492 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.401 HG23 ' O ' ' A' ' 16' ' ' VAL . 17.5 t -59.94 -42.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.515 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -63.1 -47.55 82.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 110.294 178.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.412 HD11 HG21 ' B' ' 7' ' ' ILE . 1.1 tt -53.71 -64.1 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 179.559 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 52.0 mt -51.15 -41.74 24.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -178.405 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.5 m -62.77 -40.45 97.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.096 . . . . 0.0 110.044 -175.82 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -55.03 40.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.265 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.404 ' CE ' HG21 ' B' ' 11' ' ' VAL . 58.7 mtt -54.72 -46.66 74.25 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 110.964 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -47.86 -46.23 31.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -178.811 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -78.82 -46.14 19.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.261 -177.04 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 40.6 tptt -55.32 -65.87 0.51 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -178.196 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.82 -2.14 25.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 -179.306 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.051 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 178.695 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 25.3 p . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.406 -0.22 . . . . 0.0 110.406 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.1 -45.16 68.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.38 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 35.4 m-20 -59.16 -49.84 76.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -178.587 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -50.91 -28.99 10.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.33 -178.206 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.523 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 47.0 mm -77.88 -32.55 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -177.436 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 43.6 mm -57.66 -49.77 79.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -67.58 -14.46 62.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -178.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.28 -46.72 22.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -178.739 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.404 HG21 ' CE ' ' A' ' 26' ' ' MET . 26.9 t -68.69 -18.85 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.288 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.76 7.9 41.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.277 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.16 -27.43 12.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.328 -179.535 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.09 169.59 10.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 111.023 -178.678 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.45 162.56 26.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.973 -179.849 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.554 ' O ' HG23 ' B' ' 20' ' ' VAL . 85.2 t -58.67 -44.54 90.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.393 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mmt -56.9 -47.74 79.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.687 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.63 -26.54 68.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.328 -177.794 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -84.9 -29.33 6.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -178.044 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . 0.554 HG23 ' O ' ' B' ' 16' ' ' VAL . 41.3 t -68.48 -41.0 82.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 179.625 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -66.86 -45.19 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 179.04 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 7.8 tt -53.88 -62.29 1.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 109.326 178.389 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 50.6 mt -50.79 -45.81 28.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -178.618 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -59.73 -37.7 79.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -178.075 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.778 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.54 -62.86 1.55 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 -179.372 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 65.2 mtt -50.5 -42.16 54.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -49.86 -44.07 49.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -179.507 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -80.69 -47.91 13.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -177.596 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -53.85 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -177.856 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -179.247 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.6 p . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.394 -0.224 . . . . 0.0 110.394 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.3 mtmm -58.37 -46.98 85.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -59.81 -39.27 84.47 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -177.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 -58.06 -26.35 62.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.322 -177.725 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.448 HG21 HD11 ' B' ' 22' ' ' LEU . 12.4 mm -80.03 -35.2 15.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.28 179.758 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.83 HD11 ' HB1' ' B' ' 25' ' ' ALA . 52.5 mt -59.04 -51.59 70.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -178.629 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.17 -17.56 64.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -178.046 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.419 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.3 -37.11 57.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -178.375 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' HE1' ' B' ' 26' ' ' MET . 41.2 t -72.48 -29.9 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 -179.78 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.92 -0.7 49.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.286 -179.505 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -94.38 -28.77 15.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 -179.271 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -99.16 170.63 8.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.032 -179.059 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 162.2 26.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.011 -179.912 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 70.7 t -59.59 -45.83 93.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.149 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -58.07 -46.65 85.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -61.49 -28.47 69.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.322 -178.736 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.3 t -80.13 -30.18 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.257 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 9.6 t -67.43 -35.44 73.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.142 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.0 mm-40 -66.0 -48.11 72.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 178.689 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.9 tp -55.08 -62.33 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 177.819 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 69.6 mt -48.0 -36.72 6.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 -178.019 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -71.68 -39.35 70.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.992 -177.744 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.31 -57.91 10.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.493 ' HE3' HG11 ' B' ' 11' ' ' VAL . 95.5 mtp -53.23 -46.22 69.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.63 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.8 mt-10 -47.73 -45.52 28.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -179.247 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -80.06 -46.29 16.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -176.43 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -56.67 -64.64 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.132 . . . . 0.0 109.268 -178.161 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.426 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 76.3 m-85 -73.47 -1.99 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.736 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 O-C-N 124.544 1.153 . . . . 0.0 111.028 178.976 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.5 p . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 110.419 -0.215 . . . . 0.0 110.419 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . 0.402 ' O ' HG12 ' B' ' 8' ' ' ILE . 0.1 OUTLIER -55.4 -44.56 76.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 178.894 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -57.81 -43.45 85.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -176.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -28.43 65.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 -178.919 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 49.5 mt -78.56 -30.31 15.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -178.644 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.402 HG12 ' O ' ' B' ' 4' ' ' LYS . 46.2 mm -58.83 -50.99 77.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -179.868 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -73.02 -15.1 61.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.54 -33.93 62.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -178.379 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.493 HG11 ' HE3' ' A' ' 26' ' ' MET . 25.7 t -79.59 -27.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 109.272 179.568 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . 0.426 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -85.47 2.19 45.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.261 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.67 -26.55 15.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 -179.637 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtm -97.26 169.19 9.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 111.01 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.42 159.63 29.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.025 -178.685 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.5 t -55.21 -45.39 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 12.7 mtm -54.96 -46.59 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 111.048 -179.287 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -61.43 -26.59 67.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -178.239 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 59.6 t -82.69 -29.28 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -177.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 69.3 t -69.33 -42.94 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 177.627 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.3 mt-10 -67.08 -44.55 79.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 110.269 178.194 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.448 HD11 HG21 ' A' ' 7' ' ' ILE . 9.3 tt -54.0 -62.81 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 178.847 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 11.3 mm -48.38 -51.55 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.413 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -55.0 -37.35 66.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.996 -178.064 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.83 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.81 -66.13 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.012 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.484 ' HE1' HG21 ' A' ' 11' ' ' VAL . 90.0 mtp -50.2 -40.51 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.966 -178.829 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -50.92 -43.89 60.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -179.525 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.15 -47.2 16.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -178.555 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.5 tptt -54.91 -66.01 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -178.311 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.3 m-85 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 111.006 -178.593 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.8 p . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.08 -44.72 96.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.24 -41.72 76.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -178.838 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -58.02 -27.25 63.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.325 -178.187 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.422 ' HB ' HD11 ' B' ' 22' ' ' LEU . 39.5 mm -79.46 -30.24 13.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.275 -179.621 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.424 HD11 ' HB3' ' B' ' 25' ' ' ALA . 39.3 mm -60.8 -50.94 78.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.319 -178.496 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.42 -18.21 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 -178.881 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.55 -33.98 60.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -178.921 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.9 t -81.46 -19.23 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.746 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.96 1.5 56.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.236 178.665 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.38 -23.08 14.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 13.7 mtt -92.56 169.18 10.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.996 -178.381 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.91 160.11 26.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.632 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.4 t -55.43 -45.94 78.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.357 -179.811 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.5 mmt -58.31 -45.74 87.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 -179.717 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -59.29 -25.76 64.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -177.704 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.9 t -84.22 -40.26 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -178.702 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.9 t -59.34 -38.16 73.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -69.17 -44.23 72.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.277 179.705 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 18.2 tp -54.5 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 179.783 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -52.08 -47.14 43.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -178.431 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -55.92 -39.66 71.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 110.015 -178.774 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.756 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.2 -65.22 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.812 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -49.18 -40.12 31.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -177.597 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -50.32 -46.43 55.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.337 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -80.29 -48.42 13.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.29 -178.789 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.4 tptt -49.55 -66.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.282 -178.131 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.4 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 78.6 m-85 -73.31 -10.58 59.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.982 -178.742 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.143 . . . . 0.0 111.004 179.073 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 37.7 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -45.66 71.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 179.865 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -61.58 -44.48 96.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -177.753 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -55.15 -29.85 58.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -178.348 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.552 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 61.9 mt -77.05 -34.64 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -178.015 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.756 HD11 ' HB1' ' A' ' 25' ' ' ALA . 60.1 mt -55.19 -46.81 77.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 178.73 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -63.05 -19.2 64.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -178.878 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.552 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.19 -43.94 40.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.724 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.4 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.2 t -67.99 -17.9 22.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.625 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.82 -4.78 49.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.81 -23.15 17.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -178.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.6 mtp -102.4 171.56 7.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.091 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . 0.405 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.49 164.56 23.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.014 -179.763 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.594 ' O ' HG23 ' B' ' 20' ' ' VAL . 76.3 t -60.99 -46.29 96.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.525 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 13.4 mtt -58.88 -46.28 88.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 -179.799 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -59.3 -30.1 68.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.259 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 15' ' ' SER . 51.3 t -82.85 -28.7 8.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -177.53 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . 0.594 HG23 ' O ' ' B' ' 16' ' ' VAL . 56.0 t -68.22 -38.9 80.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.267 179.239 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.9 mt-10 -65.58 -46.42 79.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 179.279 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.422 HD11 ' HB ' ' A' ' 7' ' ' ILE . 17.2 tp -54.39 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.339 177.829 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 63.2 mt -50.71 -39.45 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.35 -178.402 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.4 m -65.78 -38.55 89.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.035 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.424 ' HB3' HD11 ' A' ' 8' ' ' ILE . . . -59.48 -54.79 42.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.296 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.484 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -54.78 -47.8 73.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.529 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -46.01 -46.59 16.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -178.779 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -80.15 -48.04 13.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 -176.819 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.0 tptt -51.75 -64.3 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 87.4 m-85 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 111.0 -178.952 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 31.6 p . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.387 -0.227 . . . . 0.0 110.387 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -46.25 72.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 179.754 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -58.55 -45.89 87.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -177.808 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -52.22 -28.58 19.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 110.275 -178.734 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 86.3 mt -82.13 -30.08 9.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 -178.746 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.418 ' CD1' ' HG3' ' B' ' 26' ' ' MET . 49.6 mm -64.69 -51.05 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.56 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -16.96 64.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 -178.511 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.1 56.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -178.531 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.47 HG21 ' CE ' ' B' ' 26' ' ' MET . 43.5 t -74.07 -26.29 20.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 109.257 178.852 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.0 14.88 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 179.79 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.53 -27.83 9.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 179.766 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -94.26 171.46 8.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.017 -179.231 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.557 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -77.73 164.61 25.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.963 -178.508 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.8 t -56.93 -44.59 82.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -178.242 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.88 -45.55 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.17 . . . . 0.0 110.977 -179.874 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -63.06 -28.84 70.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 -178.796 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.557 HG23 ' O ' ' A' ' 15' ' ' SER . 67.9 t -79.93 -30.04 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -178.664 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.2 t -67.7 -43.07 86.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.039 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -61.62 -46.86 88.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.642 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.502 HD11 HG21 ' B' ' 7' ' ' ILE . 6.9 tt -54.1 -64.83 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 179.614 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -46.7 -49.26 6.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -178.589 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.4 m -59.69 -37.0 77.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 110.018 -177.32 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.795 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -59.01 -69.02 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -178.008 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.9 mtt -50.97 -35.28 32.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 -178.316 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -56.0 -44.42 78.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.265 -178.524 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -82.3 -45.67 14.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.311 -179.465 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 tptt -52.48 -67.54 0.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 0.0 109.309 -178.803 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 47.1 m-85 -73.31 -5.82 42.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 111.005 -178.468 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.113 . . . . 0.0 111.024 179.706 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.2 p . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.412 -0.218 . . . . 0.0 110.412 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 179.635 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -58.45 -41.51 85.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.265 -177.146 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -56.34 -29.27 61.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 110.297 -178.726 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.502 HG21 HD11 ' A' ' 22' ' ' LEU . 12.2 mt -81.02 -32.81 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 -179.257 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.795 HD11 ' HB1' ' A' ' 25' ' ' ALA . 50.5 mt -59.44 -49.2 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.593 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -17.8 63.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.28 -178.211 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.13 -36.01 59.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.598 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -76.45 -17.21 15.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.869 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -96.73 7.04 47.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.272 178.524 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.65 -27.71 11.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 -178.146 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 23.2 mtt -100.64 170.01 8.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 -176.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.87 162.99 27.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.019 -178.107 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.507 ' O ' HG23 ' B' ' 20' ' ' VAL . 80.2 t -57.25 -46.79 85.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.475 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mtt -59.06 -47.48 85.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.998 179.822 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -60.55 -31.5 70.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.278 -179.528 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 25.0 t -78.06 -33.56 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 -177.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . 0.507 HG23 ' O ' ' B' ' 16' ' ' VAL . 24.5 t -60.16 -48.17 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -58.49 -48.9 79.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 179.501 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 tt -55.03 -66.05 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.347 179.764 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -50.1 -38.56 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.33 -177.638 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.85 -40.2 96.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 110.046 -176.025 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.13 -57.76 11.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.456 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.47 ' CE ' HG21 ' A' ' 11' ' ' VAL . 42.8 mtt -54.16 -45.52 72.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.983 178.855 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -48.83 -49.1 40.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 -178.721 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -50.61 15.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 -177.728 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.79 -69.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -177.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.4 m-85 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -177.242 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.8 p . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.398 -0.223 . . . . 0.0 110.398 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.4 mtmt -62.85 -36.95 84.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -58.81 -44.24 90.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -178.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -53.86 -29.27 40.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 -179.684 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 26.4 mm -79.11 -30.1 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.346 -177.603 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.3 mm -61.15 -47.9 91.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -71.1 -17.32 62.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.308 -179.336 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.47 -31.12 60.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -178.126 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.418 HG21 ' CE ' ' B' ' 26' ' ' MET . 25.0 t -83.89 -26.19 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.343 179.816 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.414 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -92.23 13.7 18.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.59 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.41 -28.4 8.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.81 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 59.9 mtt -94.42 168.28 10.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 111.04 -177.783 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.65 160.48 32.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.025 -179.489 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 53.2 t -57.72 -44.52 85.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.644 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmt -55.88 -45.04 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -178.787 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -61.08 -29.71 69.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -178.671 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.7 t -80.2 -31.51 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -178.12 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.8 t -65.3 -53.26 42.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 178.035 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.7 mm-40 -56.29 -46.01 79.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 110.309 179.358 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.8 tp -54.14 -66.02 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.092 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -46.47 -45.16 6.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -178.57 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.2 m -60.4 -38.32 83.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 110.001 -177.455 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.82 -66.88 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -178.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.423 ' CE ' HG21 ' B' ' 11' ' ' VAL . 55.8 mtt -48.56 -39.78 24.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 -177.739 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -52.37 -48.23 65.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -78.58 -45.24 22.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -178.242 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.9 tptt -52.4 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -178.743 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -75.32 -0.17 18.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -178.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.021 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 178.475 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 19.3 p . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.369 -0.234 . . . . 0.0 110.369 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -53.83 -46.6 71.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.229 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -60.83 -49.26 78.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.349 -178.151 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 32.4 mm-40 -51.18 -28.21 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 110.285 -177.567 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.8 mt -80.29 -33.9 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -176.28 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.2 mm -57.28 -42.92 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.261 179.582 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -76.36 -18.49 58.87 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.388 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.11 59.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.078 . . . . 0.0 109.341 -178.666 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.423 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.2 t -78.63 -22.51 13.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.697 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.83 0.16 57.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 109.292 179.238 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.94 -22.75 15.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.328 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -98.23 169.41 9.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -178.494 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.01 161.07 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.998 -179.502 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.0 t -61.4 -46.0 97.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.69 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 19.6 mtt -57.2 -47.33 81.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -59.73 -31.7 69.87 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.284 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 28.8 t -78.32 -29.21 15.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 -176.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 8.4 t -65.56 -36.84 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.25 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.0 mm-40 -66.66 -51.2 58.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.5 tp -54.01 -61.34 2.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 177.139 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 41.2 mt -47.72 -39.59 7.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -178.892 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.4 m -68.8 -39.35 80.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.021 -176.063 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.247 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' A' ' 11' ' ' VAL . 58.0 mtt -51.55 -43.83 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 111.005 -179.364 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -50.08 -44.7 52.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.297 -179.206 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -77.84 -48.47 16.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -178.3 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tpmt? -53.42 -68.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -178.119 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . 0.414 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 98.1 m-85 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.432 1.082 . . . . 0.0 111.013 -177.927 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.9 p . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.384 -0.228 . . . . 0.0 110.384 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mtmt -56.66 -46.74 80.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.805 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -57.6 -42.84 84.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 -178.438 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.6 mm-40 -57.29 -29.47 63.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.314 -178.371 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.551 ' HB ' HD21 ' B' ' 22' ' ' LEU . 8.5 mm -77.45 -32.45 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 -177.785 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -57.69 -48.57 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 109.36 179.448 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -72.04 -10.49 59.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.248 -178.003 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -79.15 -38.59 35.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -177.845 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.415 HG11 ' CE ' ' B' ' 26' ' ' MET . 49.6 t -78.09 -27.29 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 179.767 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.41 -0.36 45.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.107 . . . . 0.0 109.337 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.12 -28.92 14.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.422 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 49.6 mtt -100.32 169.36 9.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -177.892 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.532 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.52 162.64 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 110.018 -179.449 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 57.8 t -59.59 -45.04 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.258 -178.62 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -55.79 -48.93 74.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -178.88 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -63.22 -30.29 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -178.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 15' ' ' SER . 56.0 t -77.28 -34.0 20.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.267 -177.365 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.2 t -57.88 -47.13 87.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -60.67 -47.72 84.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.3 tt -53.65 -65.02 0.64 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 178.89 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.475 HD13 ' HA ' ' A' ' 23' ' ' ILE . 22.9 mm -51.05 -35.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -178.142 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -66.1 -37.39 85.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.994 -176.749 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.03 -60.46 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 178.768 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.49 ' HE3' HG11 ' B' ' 11' ' ' VAL . 93.6 mtp -50.22 -40.56 47.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -51.16 -54.03 29.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.265 -179.097 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -73.37 -47.64 40.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.277 -177.684 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.29 -69.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 94.5 m-85 -74.75 -0.56 18.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.969 -177.812 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.118 . . . . 0.0 111.022 178.513 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.1 p . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.396 -0.224 . . . . 0.0 110.396 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 1.9 mtpm? -54.87 -48.11 73.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.316 178.802 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -57.25 -44.74 84.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -178.55 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -52.78 -29.04 25.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -177.653 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 50.6 mm -80.19 -31.7 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -178.236 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.7 mm -60.76 -49.82 82.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 109.337 -179.699 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.54 -15.55 60.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.263 -177.653 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -40.18 47.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.49 HG11 ' HE3' ' A' ' 26' ' ' MET . 46.2 t -70.66 -29.73 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.6 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.08 3.4 30.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 179.893 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.08 -27.06 13.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.84 169.18 10.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -177.744 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.05 159.84 27.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 -179.266 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . 0.421 ' O ' HG23 ' B' ' 20' ' ' VAL . 66.1 t -54.71 -44.24 69.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.328 -179.836 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.01 -47.73 77.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.286 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -61.38 -27.9 68.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -178.558 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 56.1 t -80.38 -29.82 12.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -177.911 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . 0.421 HG23 ' O ' ' B' ' 16' ' ' VAL . 53.3 t -70.7 -47.66 62.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 178.589 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -57.68 -46.96 83.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 178.374 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.551 HD21 ' HB ' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -56.75 -66.33 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.313 179.1 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 56.7 mt -47.62 -36.18 4.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 -177.576 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -69.82 -40.38 75.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.567 1.167 . . . . 0.0 110.034 -177.126 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.58 -63.09 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 109.335 -179.016 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.415 ' CE ' HG11 ' A' ' 11' ' ' VAL . 93.1 mtp -49.75 -41.9 45.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.976 -177.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -50.58 -45.69 57.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -178.833 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -81.73 -48.6 11.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 -177.424 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.69 -66.06 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -178.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.9 m-85 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.118 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.354 -0.239 . . . . 0.0 110.354 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 15.7 mtmt -61.54 -44.63 96.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 -178.885 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -57.73 -42.48 83.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 -178.015 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -57.81 -27.5 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.296 -177.919 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 50.5 mm -78.84 -30.53 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -178.491 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.815 HD11 ' HB1' ' B' ' 25' ' ' ALA . 45.7 mt -59.47 -46.82 92.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 178.811 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -66.79 -20.42 65.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.321 -178.001 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.33 -34.37 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 -179.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -80.47 -19.84 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.04 7.36 40.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.72 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.51 -24.79 13.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 -179.146 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtt -94.39 168.75 10.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 111.036 -178.487 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.708 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.66 163.39 23.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.021 -179.662 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.2 t -59.81 -43.64 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 26.8 mtm -60.11 -46.81 88.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 179.592 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -60.39 -29.28 68.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 -179.203 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 15' ' ' SER . 94.6 t -77.25 -37.41 25.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.236 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -58.92 -51.36 73.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 178.576 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -55.04 -44.21 74.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.245 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -56.58 -69.12 0.16 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.408 ' HA ' HD13 ' A' ' 23' ' ' ILE . 28.3 mm -45.69 -43.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -178.379 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -59.76 -41.06 90.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 109.988 -178.399 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.792 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.43 -61.49 2.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.736 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 92.1 mtp -51.34 -40.53 59.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.964 -179.125 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -49.51 -47.02 49.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.29 -179.605 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -75.71 -50.36 15.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 110.34 -179.074 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.95 -66.07 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -178.1 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 78.0 m-85 -73.18 -2.78 23.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 -178.538 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.991 178.849 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.5 p . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.386 -0.227 . . . . 0.0 110.386 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . 0.42 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.2 OUTLIER -58.24 -43.83 87.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.35 -179.633 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.8 m-20 -59.95 -40.62 89.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.282 -178.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 37.9 mm-40 -63.12 -25.78 68.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -178.246 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.42 HD12 ' HA ' ' B' ' 4' ' ' LYS . 72.2 mt -77.01 -31.74 18.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.004 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . 0.792 HD11 ' HB1' ' A' ' 25' ' ' ALA . 57.0 mt -61.23 -50.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 179.65 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -68.02 -15.84 63.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.29 -179.164 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . 0.403 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.15 -42.01 39.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.834 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 34.1 t -74.34 -20.22 17.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 -177.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.12 7.82 35.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.344 179.207 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.96 -28.1 12.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -178.382 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.69 170.28 9.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -178.782 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 160.42 27.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 110.034 -178.903 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.7 t -55.49 -45.78 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 109.251 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.4 mmt -54.39 -46.03 73.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -62.04 -31.0 71.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -178.495 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 67.1 t -77.86 -30.25 16.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -178.2 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.3 -43.5 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 178.082 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -64.98 -44.84 88.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.264 178.243 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -64.0 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.156 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 70.6 mt -48.97 -48.53 16.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -178.797 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -56.85 -38.81 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -177.867 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.815 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.95 -66.64 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -178.527 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 57.9 mtt -49.68 -42.0 44.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 111.03 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -48.67 -44.65 37.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.282 -179.073 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -80.3 -50.84 9.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.318 -179.304 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 tptp -48.55 -64.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 -178.048 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 70.9 m-85 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.992 -177.387 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 37.0 p . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HD3' HD13 ' B' ' 22' ' ' LEU . 17.9 mmtt -59.34 -46.55 88.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.096 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 -42.6 78.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 -178.917 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.58 -27.33 66.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -177.606 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.413 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 92.9 mt -76.32 -30.5 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -178.868 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.6 mm -60.22 -51.06 77.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.288 178.185 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.5 mt-10 -64.79 -17.8 64.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -178.511 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.48 -35.9 58.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -178.411 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . 0.578 HG21 ' CE ' ' B' ' 26' ' ' MET . 30.3 t -76.33 -23.76 15.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.827 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.43 1.8 54.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 178.354 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.89 -26.96 11.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 -179.127 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 55.0 mtt -96.45 169.02 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 -177.917 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.05 160.84 23.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 109.979 -179.496 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.2 t -55.21 -45.46 77.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.21 -46.07 68.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 -179.243 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -60.55 -33.57 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -178.785 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 84.0 t -77.81 -29.33 15.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 -177.655 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 13.8 t -67.39 -42.46 87.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.872 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.35 -50.73 72.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 178.728 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' B' ' 7' ' ' ILE . 10.0 tp -53.06 -63.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 179.47 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.525 HG22 ' OE1' ' A' ' 27' ' ' GLU . 97.4 mt -46.76 -47.95 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -178.587 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 m -58.51 -37.61 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.007 -177.479 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.48 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -178.721 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' B' ' 11' ' ' VAL . 49.5 mtt -51.91 -42.63 62.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 111.045 -178.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . 0.525 ' OE1' HG22 ' A' ' 23' ' ' ILE . 10.8 mt-10 -50.46 -46.3 56.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 110.291 -179.556 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -78.75 -46.87 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -177.425 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.53 -65.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.283 -178.322 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . 0.429 ' CZ ' HG12 ' B' ' 11' ' ' VAL . 92.4 m-85 -74.4 -3.12 28.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.206 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 178.078 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 42.9 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.409 -0.219 . . . . 0.0 110.409 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -45.08 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.424 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -57.33 -44.54 84.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 -177.019 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.67 -25.47 62.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 -177.31 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . 0.46 ' HB ' HD11 ' A' ' 22' ' ' LEU . 23.0 mm -80.33 -29.47 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -178.3 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 27.4 mm -62.68 -49.45 83.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.762 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -70.11 -17.94 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -178.246 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.98 32.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . 0.429 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 14.1 t -67.43 -23.04 29.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.304 -178.162 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . 0.407 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -92.75 -4.96 52.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 -178.438 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.36 -24.96 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -178.295 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -102.0 173.23 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.045 -178.568 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.94 159.82 22.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.986 -178.334 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.7 t -55.71 -44.1 75.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.65 -46.15 67.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 -178.585 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -63.08 -29.77 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.285 -178.688 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 98.0 t -80.2 -29.13 12.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 25.0 t -68.46 -34.08 63.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.093 . . . . 0.0 109.26 179.336 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.73 -46.85 70.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.272 179.167 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . 0.488 HD13 ' HD3' ' A' ' 4' ' ' LYS . 13.6 tp -53.78 -57.33 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 177.325 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 51.8 mt -53.41 -40.88 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 -177.773 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.53 -37.4 86.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.933 -177.124 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.75 0.48 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -178.676 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . 0.578 ' CE ' HG21 ' A' ' 11' ' ' VAL . 46.9 mtt -49.93 -39.68 40.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 111.015 -178.841 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -53.62 -46.48 70.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.263 -179.003 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -45.07 19.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 -177.602 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -69.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -178.266 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . 0.455 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.5 m-85 . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.99 -177.572 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.429 -0.212 . . . . 0.0 110.429 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.4 mppt? -61.65 -38.47 87.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -59.04 -43.88 91.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.191 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 56.2 mm-40 -56.62 -26.71 56.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 110.293 -178.294 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ILE . . . . . 0.563 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -78.71 -32.55 16.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -178.878 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ILE . . . . . 0.734 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.1 mt -59.32 -48.9 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 178.14 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 mt-10 -65.39 -14.05 60.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.95 -44.52 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.762 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.5 t -68.49 -25.51 31.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.34 5.4 34.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 -179.563 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.25 -29.4 12.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.149 . . . . 0.0 109.358 -179.107 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.68 170.62 8.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 111.026 -179.216 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.98 166.76 21.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.02 -178.199 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 74.1 t -60.9 -46.38 96.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.549 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.0 mtt -58.08 -46.74 84.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 111.049 179.394 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 18.6 t70 -58.84 -34.91 72.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.3 t -76.58 -31.17 19.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -176.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.4 t -62.67 -40.49 88.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 178.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 56.6 mm-40 -64.21 -49.19 72.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.353 179.61 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 16.0 tp -55.28 -63.88 1.02 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 178.099 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ILE . . . . . 0.421 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.3 mm -47.44 -40.55 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -178.429 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -66.43 -40.08 89.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.977 -177.007 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.21 -56.17 21.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 179.699 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.0 mtp -53.44 -46.01 69.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.044 179.419 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -46.77 -48.61 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.356 -178.809 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -77.93 -46.83 20.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.328 -177.337 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -52.44 -66.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -178.661 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.35 -2.46 25.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.961 -178.917 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.956 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 178.192 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 22.8 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.425 -0.213 . . . . 0.0 110.425 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -61.22 -38.75 87.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 177.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -57.57 -42.66 83.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -178.437 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 28.4 mm-40 -57.52 -27.33 62.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -178.512 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.1 mm -79.32 -29.3 13.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.291 -178.402 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 44.0 mm -60.7 -48.85 86.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 179.189 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 52.6 mt-10 -74.43 -11.34 60.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 1.167 . . . . 0.0 110.304 -178.409 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.4 38.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -178.196 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -71.95 -28.23 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.128 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.67 4.83 23.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.259 -179.707 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -25.42 16.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.538 1.149 . . . . 0.0 109.296 -179.092 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.19 170.22 9.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -178.88 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.04 159.91 26.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.677 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 69.8 t -53.56 -46.53 60.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 32.7 mtt -57.89 -47.01 84.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 -179.745 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -58.73 -34.88 71.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.204 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.6 t -77.01 -31.53 18.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -177.031 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.4 t -64.08 -44.13 97.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.059 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -60.88 -46.82 89.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 178.924 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 27.4 tp -56.27 -65.59 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.319 179.004 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 26.8 mm -46.25 -42.97 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -178.44 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.28 -39.3 94.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 -178.405 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.734 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.83 -65.35 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.379 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 56.1 mtt -48.53 -41.21 29.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.005 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -49.45 -44.21 45.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.792 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -80.71 -48.25 12.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -177.27 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 2.1 tpmt? -53.93 -64.84 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -178.345 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 80.1 m-85 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 111.039 -179.064 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 32.1 m . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.044 -0.354 . . . . 0.0 110.044 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -104.5 59.88 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 179.521 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 35.2 p -82.86 158.75 22.58 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.378 179.802 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.67 -44.05 76.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.284 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -60.15 -44.15 95.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 -178.442 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -53.36 -29.39 34.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 -178.703 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.521 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 41.1 mm -77.94 -34.58 19.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 -178.313 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.838 HD11 ' HB1' ' B' ' 25' ' ' ALA . 54.9 mt -57.32 -47.36 84.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.135 . . . . 0.0 109.294 179.782 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.2 mm-40 -65.18 -17.33 64.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.35 -178.226 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.521 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.35 51.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 109.303 -179.532 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.34 -28.6 39.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 179.721 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.31 11.38 16.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 109.243 -178.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.46 -30.06 11.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.258 -178.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.3 mpp? -103.31 171.8 7.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.983 -179.395 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.704 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.65 162.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 0.0 110.025 -179.434 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.9 t -56.57 -45.69 82.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.47 1.106 . . . . 0.0 109.257 -178.355 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.42 -45.51 80.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 111.006 -178.411 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -61.68 -27.08 68.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.457 1.098 . . . . 0.0 109.289 -178.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.704 HG23 ' O ' ' A' ' 15' ' ' SER . 49.0 t -82.71 -27.93 8.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 0.0 109.319 -177.153 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.3 t -67.09 -39.19 82.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 109.278 179.436 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 15.2 mm-40 -67.03 -47.23 72.01 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.478 1.111 . . . . 0.0 110.3 178.592 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tp -53.75 -61.06 2.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 109.275 178.224 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 97.4 mt -56.57 -38.36 56.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.47 1.107 . . . . 0.0 109.334 -176.914 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -60.21 -41.84 93.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 110.027 -178.397 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.2 -55.19 38.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.437 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.538 ' CE ' HG21 ' B' ' 11' ' ' VAL . 48.7 mtt -54.89 -43.59 73.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 179.642 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -49.45 -49.19 46.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 -179.408 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -75.76 -48.83 20.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -177.866 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 3.1 tttp -52.22 -67.6 0.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 -178.296 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.733 ' O ' HG23 ' A' ' 32' ' ' VAL . 97.2 m-85 -74.43 -1.93 23.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 111.005 -178.427 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.68 51.08 8.22 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.533 1.145 . . . . 0.0 110.949 178.552 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.733 HG23 ' O ' ' A' ' 30' ' ' PHE . 98.4 t -125.42 67.34 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.538 0.787 . . . . 0.0 109.273 177.382 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 85.8 p -116.3 72.31 0.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.998 179.213 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -140.85 66.26 1.38 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.316 -179.496 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -165.57 74.94 0.22 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 109.292 179.051 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 52.73 59.68 4.31 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.981 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.981 -0.377 . . . . 0.0 109.981 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 14.0 mt -99.05 59.3 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -178.792 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 28.4 p -87.23 158.45 19.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 110.41 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . 0.488 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.0 OUTLIER -55.36 -46.11 76.45 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.44 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -59.23 -43.27 92.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.289 -178.095 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.6 mm100 -57.03 -27.39 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.309 -178.176 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.488 HD12 ' HA ' ' B' ' 4' ' ' LYS . 15.6 mt -80.59 -29.14 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.324 -179.19 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 46.0 mm -60.09 -48.84 86.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 109.28 -178.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.0 pt-20 -66.52 -17.88 65.05 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.524 1.14 . . . . 0.0 110.289 -179.456 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.77 -36.07 59.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 -178.804 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.538 HG21 ' CE ' ' A' ' 26' ' ' MET . 31.7 t -78.56 -17.63 13.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 109.301 -179.707 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . 0.44 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -98.86 6.8 46.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 179.51 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.66 -26.7 13.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.328 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.0 mtm -90.24 170.1 10.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 111.0 -179.567 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . 0.586 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -77.47 161.17 28.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.008 -178.618 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 60.5 t -59.45 -43.85 91.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -177.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.7 mmt -60.04 -46.77 88.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.976 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.9 t0 -59.08 -32.33 69.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.638 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.586 HG23 ' O ' ' B' ' 15' ' ' SER . 89.7 t -77.7 -34.29 19.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.444 1.09 . . . . 0.0 109.347 -177.878 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.9 t -61.43 -47.22 94.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 178.905 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -60.95 -44.78 96.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 179.472 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.402 ' O ' ' HB3' ' B' ' 25' ' ' ALA . 6.9 tt -56.16 -64.77 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.306 179.817 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 27.9 mm -47.26 -45.01 8.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 -178.612 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -62.42 -37.12 84.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 109.984 -177.752 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.838 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.41 -66.84 0.42 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.2 mtt -50.04 -40.01 43.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.438 1.087 . . . . 0.0 111.017 -179.591 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -50.31 -45.39 54.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 -179.193 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -80.08 -48.52 13.11 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 -178.374 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.3 -67.09 0.28 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.326 -178.637 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 54.6 m-85 -74.53 -4.36 36.41 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 1.142 . . . . 0.0 110.976 -178.436 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.61 51.01 8.16 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.513 1.133 . . . . 0.0 110.981 179.877 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.581 HG13 ' O ' ' B' ' 32' ' ' VAL . 8.9 p -92.25 48.78 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.509 0.77 . . . . 0.0 109.307 179.745 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 19.2 p -102.0 103.39 14.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.968 -178.788 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -117.65 63.43 0.74 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 109.29 179.643 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 51.59 81.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.096 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.15 69.62 0.68 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.115 . . . . 0.0 109.316 178.676 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.535 1.147 . . . . 0.0 109.33 179.019 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 1.2 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.005 -0.369 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.3 mt -101.88 59.01 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.415 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 23.8 p -80.07 159.05 26.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 110.384 179.831 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.54 -43.94 76.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.283 179.808 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -59.36 -47.07 86.81 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -178.808 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 6.9 mm100 -55.53 -26.41 42.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.469 1.106 . . . . 0.0 110.256 -177.856 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.54 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.0 mm -79.26 -31.76 14.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.337 -178.414 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 42.3 mm -58.15 -50.36 78.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.711 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.37 -16.94 63.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 0.0 110.286 -179.583 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.54 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.62 -43.05 39.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.431 1.082 . . . . 0.0 109.281 -178.755 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.508 HG21 ' CE ' ' B' ' 26' ' ' MET . 18.9 t -72.34 -19.34 19.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.068 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.45 12.22 25.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 178.61 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.99 -29.05 9.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.775 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -91.82 173.31 7.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.991 -179.256 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.414 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -75.57 166.5 23.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 109.988 178.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.7 t -65.24 -44.69 95.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.784 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -58.74 -46.79 86.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 110.978 -179.658 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -57.39 -37.16 72.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.307 -179.11 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.414 HG23 ' O ' ' A' ' 15' ' ' SER . 61.4 t -76.16 -32.3 22.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.291 -177.374 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 8.9 t -62.11 -46.09 97.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.268 178.759 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mm-40 -57.0 -44.04 82.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.126 . . . . 0.0 110.273 178.761 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.484 HD11 HG21 ' B' ' 7' ' ' ILE . 8.1 tt -56.28 -67.41 0.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.281 178.667 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.9 mm -47.81 -38.56 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.359 -177.714 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -67.78 -39.57 84.07 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.565 1.166 . . . . 0.0 110.001 -177.425 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.619 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -58.1 -63.56 1.22 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.46 1.1 . . . . 0.0 109.267 -178.723 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.424 ' HG3' HD13 ' B' ' 8' ' ' ILE . 59.2 mtt -49.52 -43.5 45.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.145 . . . . 0.0 111.0 -179.397 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -49.52 -47.82 48.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.3 -178.882 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -79.09 -50.83 10.42 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 110.299 -177.418 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.93 -65.19 0.6 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.271 -178.151 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.4 ' O ' HG23 ' A' ' 32' ' ' VAL . 63.8 m-85 -73.76 -6.27 45.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 -178.562 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.94 57.88 10.32 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.527 1.142 . . . . 0.0 111.004 -179.602 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.554 ' O ' HG12 ' A' ' 32' ' ' VAL . 48.0 t -135.82 73.85 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.493 0.761 . . . . 0.0 109.289 179.185 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.451 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 87.3 p -121.35 70.76 0.94 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.984 -179.665 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.451 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 178.32 94.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.3 179.501 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -164.87 75.44 0.27 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 109.272 -179.779 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.22 130.77 3.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 179.12 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.56 1.163 . . . . 0.0 109.32 179.986 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 14.8 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.3 mt -101.55 59.01 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.261 179.826 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 35.0 p -80.11 158.6 26.35 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 110.432 -179.539 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.99 -42.51 76.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 179.797 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 44.0 m-20 -61.11 -40.3 93.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.457 1.098 . . . . 0.0 109.245 -177.383 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -58.83 -27.03 64.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -178.523 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.484 HG21 HD11 ' A' ' 22' ' ' LEU . 28.9 mm -79.37 -32.56 14.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.349 -179.281 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.619 HD11 ' HB3' ' A' ' 25' ' ' ALA . 15.9 mm -58.6 -49.29 83.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.522 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -69.9 -15.28 63.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 110.308 -178.473 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.422 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.48 -45.69 24.81 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -178.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.438 HG13 HG21 ' B' ' 19' ' ' VAL . 23.6 t -72.93 -16.6 17.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.551 1.157 . . . . 0.0 109.323 -178.203 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.1 -9.57 50.57 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 0.0 109.33 179.031 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.99 -27.09 12.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.128 . . . . 0.0 109.335 -178.425 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 3.8 mtp -84.61 169.56 14.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 110.987 -179.4 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . 0.474 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -80.43 162.19 24.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 0.0 110.016 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 87.8 t -61.23 -46.25 96.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 -179.586 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 9.9 mtp -61.07 -47.25 87.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.99 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.9 t70 -56.5 -32.81 65.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.313 -178.852 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.474 HG23 ' O ' ' B' ' 15' ' ' SER . 54.3 t -78.33 -42.53 26.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.312 -178.295 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 4.3 t -55.06 -45.12 76.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.658 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 29.2 mm-40 -59.8 -49.53 77.34 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.294 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 6.2 tp -53.84 -64.36 0.85 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 0.0 109.273 179.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . 0.4 ' HA ' HD13 ' B' ' 23' ' ' ILE . 28.5 mm -47.97 -48.32 12.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 109.33 -178.308 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.8 m -57.49 -39.12 75.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.512 1.133 . . . . 0.0 109.965 -176.322 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.74 -60.14 4.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.301 -179.279 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.508 ' CE ' HG21 ' A' ' 11' ' ' VAL . 47.8 mtt -52.93 -44.05 66.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 -179.874 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -50.82 -45.18 59.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.242 -177.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.1 tt0 -81.05 -41.82 22.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 110.281 -177.064 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 10.9 tptt -59.05 -65.17 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 -177.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 94.3 m-85 -74.99 -3.3 31.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.057 -179.839 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.73 54.73 8.81 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.499 1.125 . . . . 0.0 111.06 179.427 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.547 HG13 ' O ' ' B' ' 32' ' ' VAL . 11.9 p -114.89 60.48 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 0.777 . . . . 0.0 109.297 179.442 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 25.8 p -152.82 160.75 43.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 0.0 109.982 -179.683 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 62.06 93.1 0.05 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.353 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.7 78.56 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 -179.832 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.99 144.41 0.45 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.467 1.104 . . . . 0.0 109.305 179.261 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.915 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 95.3 p . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -104.52 60.59 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.336 179.769 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.0 p -95.62 159.05 15.18 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.462 1.101 . . . . 0.0 110.395 -179.664 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.3 -45.54 80.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 0.0 109.289 -179.21 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -59.88 -44.48 94.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -178.502 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 16.9 mm-40 -56.67 -27.32 58.51 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.14 . . . . 0.0 110.287 -178.176 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.561 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.4 mt -77.72 -33.73 19.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.113 . . . . 0.0 109.323 -178.358 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.793 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.5 mt -56.44 -47.82 81.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.284 178.701 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 62.6 mt-10 -64.2 -16.31 61.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.294 -178.519 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.561 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.34 -44.67 28.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.151 . . . . 0.0 109.328 179.776 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -64.6 -27.79 43.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 109.33 179.837 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.87 5.86 20.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 109.284 -178.656 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.44 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -98.15 -28.7 13.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.14 . . . . 0.0 109.335 -179.844 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -102.29 171.07 7.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.458 1.099 . . . . 0.0 111.005 -178.279 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.26 166.49 21.33 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 -178.341 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 78.1 t -57.35 -43.65 82.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.525 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.47 -45.65 76.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.99 -179.908 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.4 t0 -56.35 -33.93 66.14 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 109.292 -179.878 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 66.8 t -77.33 -35.12 21.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -177.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -61.02 -48.81 87.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.349 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -60.2 -49.34 78.01 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.33 -179.57 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.418 ' O ' ' HB3' ' A' ' 25' ' ' ALA . 5.0 tp -53.98 -64.12 0.93 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.8 mm -47.21 -49.79 7.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -178.44 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.0 -38.21 72.75 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.016 -176.916 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 22' ' ' LEU . . . -58.38 -57.04 14.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 -179.633 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.567 ' CE ' HG21 ' B' ' 11' ' ' VAL . 41.9 mtt -52.16 -45.45 65.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 111.004 -179.428 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -48.56 -45.1 37.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -178.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 6.1 tt0 -79.62 -44.8 20.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 110.309 -177.866 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 12.7 tptt -55.52 -65.7 0.54 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 -178.116 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.519 ' CZ ' ' HB2' ' B' ' 12' ' ' ALA . 96.3 m-85 -74.28 -5.0 39.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 111.048 -178.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 51.19 61.35 6.29 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.473 1.108 . . . . 0.0 111.041 179.461 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.57 ' O ' HG12 ' A' ' 32' ' ' VAL . 79.6 t -126.46 65.14 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 0.786 . . . . 0.0 109.337 178.822 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 94.8 p -116.58 103.96 10.92 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.018 178.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -176.2 94.99 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -179.818 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.23 93.89 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.153 . . . . 0.0 109.273 -179.897 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.87 151.44 0.13 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.305 178.222 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 0.0 109.312 -179.185 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 9.4 t . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 13.3 mt -99.94 58.52 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 109.293 -179.584 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 31.2 p -74.83 162.26 28.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.408 179.705 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.49 -38.14 86.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 109.312 179.435 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.6 m-20 -58.95 -45.35 90.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.077 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 9.4 mm100 -53.26 -29.55 33.5 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.326 -179.168 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.454 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 12.3 mm -77.96 -32.16 17.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 -178.601 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 49.8 mm -59.42 -50.49 79.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 109.266 -179.02 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.07 -16.9 64.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.309 -178.357 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.454 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.12 -39.8 60.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.515 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.567 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.0 t -70.44 -24.91 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.432 1.082 . . . . 0.0 109.295 179.166 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . 0.519 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -90.16 9.21 29.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.464 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.27 -27.12 12.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.253 179.554 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -93.61 170.1 9.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 110.986 -179.298 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.93 161.26 27.68 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 109.983 -179.244 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 72.0 t -56.93 -46.24 83.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 -178.887 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.22 -46.54 88.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.54 1.15 . . . . 0.0 110.974 -179.715 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.2 t70 -57.06 -33.49 67.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.321 -179.585 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 48.6 t -79.36 -31.71 14.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -177.198 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 7.1 t -64.08 -41.68 93.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 178.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 22.9 mt-10 -65.87 -45.78 80.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.376 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 11.4 tp -54.95 -63.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . 0.424 HD13 ' HA ' ' B' ' 23' ' ' ILE . 29.8 mm -48.86 -48.81 15.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.257 -178.725 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.3 m -57.99 -38.26 75.75 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 110.025 -177.77 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.793 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.11 -66.64 0.49 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 -179.262 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 59.7 mtt -50.24 -40.97 49.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 1.107 . . . . 0.0 110.95 -178.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mm-40 -49.62 -44.81 47.58 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.535 1.147 . . . . 0.0 110.306 -179.039 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -82.56 -47.91 11.6 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.137 . . . . 0.0 110.31 -177.853 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 7.8 tptm -51.02 -65.83 0.49 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -178.29 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -74.36 -6.58 48.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.519 1.137 . . . . 0.0 110.996 -178.318 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.22 55.52 6.59 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.492 1.12 . . . . 0.0 110.966 179.697 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.637 HG13 ' O ' ' B' ' 32' ' ' VAL . 9.8 p -100.74 54.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.54 0.788 . . . . 0.0 109.326 -178.858 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -146.59 128.98 15.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.115 . . . . 0.0 109.984 -179.577 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 51.78 84.13 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 109.305 -178.568 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -171.02 103.6 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.804 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.47 126.43 2.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.312 179.395 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 -179.897 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 75.4 m . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.0 mt -102.69 59.7 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.343 179.48 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 29.2 p -88.72 159.07 17.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.446 1.091 . . . . 0.0 110.433 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 16.7 mtmt -54.91 -46.17 74.83 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.2 m-20 -59.16 -46.7 87.71 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 0.0 109.324 -177.266 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 32.1 mm-40 -52.19 -27.25 13.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -178.535 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.503 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.1 mt -82.74 -31.82 9.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 -177.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 28.6 mm -61.32 -46.18 97.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 0.0 109.258 179.857 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 56.8 mt-10 -64.27 -17.36 63.54 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.477 1.111 . . . . 0.0 110.27 -179.628 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.96 -42.85 37.46 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.461 1.101 . . . . 0.0 109.254 -177.535 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.474 HG21 ' CE ' ' B' ' 26' ' ' MET . 40.5 t -70.0 -23.71 25.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.485 1.115 . . . . 0.0 109.319 -179.714 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.46 13.17 18.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.531 1.144 . . . . 0.0 109.29 179.466 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.88 -25.68 10.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.288 -179.63 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -91.68 170.42 9.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 -177.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.444 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -76.82 159.93 29.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 110.025 -179.323 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 58.3 t -55.25 -44.45 75.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.314 -179.214 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 30.4 mtt -60.4 -48.44 81.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 111.014 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -61.63 -26.76 68.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -178.121 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.444 HG23 ' O ' ' A' ' 15' ' ' SER . 43.1 t -79.66 -44.08 23.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.562 1.164 . . . . 0.0 109.306 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 25.4 t -55.24 -39.47 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -68.9 -44.7 72.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.526 1.141 . . . . 0.0 110.281 179.591 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.519 HD11 ' CG2' ' B' ' 7' ' ' ILE . 11.6 tp -53.91 -63.05 1.27 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.266 179.375 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -51.88 -42.95 34.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 0.0 109.336 -178.646 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -59.34 -38.78 81.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 0.0 109.994 -177.302 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.52 -66.15 0.58 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.243 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.454 ' CE ' HG21 ' B' ' 11' ' ' VAL . 43.7 mtt -48.24 -40.02 23.2 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 -178.249 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 11.6 mm-40 -51.6 -48.65 63.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.337 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -80.21 -45.88 17.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.13 . . . . 0.0 110.319 -178.088 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 19.7 tptm -49.48 -68.03 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 109.31 -178.563 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.461 ' O ' HG23 ' A' ' 32' ' ' VAL . 57.2 m-85 -75.16 -5.36 43.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.483 1.114 . . . . 0.0 110.949 -179.398 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 47.75 57.25 7.78 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.485 1.116 . . . . 0.0 110.967 178.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.461 HG23 ' O ' ' A' ' 30' ' ' PHE . 40.0 t -124.31 66.0 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 0.748 . . . . 0.0 109.285 178.088 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.475 ' O ' ' HB3' ' A' ' 34' ' ' ALA . 59.7 p -108.16 144.61 35.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 0.0 109.995 179.222 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 33' ' ' SER . . . 70.94 98.36 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 109.306 179.431 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.96 85.17 0.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 0.0 109.34 -179.85 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -44.64 160.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.283 179.04 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.296 -179.615 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 67.6 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.96 -0.385 . . . . 0.0 109.96 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 mt -101.75 59.3 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.634 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 33.0 p -82.54 158.47 23.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 110.446 179.855 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 30.6 mtmt -54.4 -46.7 73.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.288 179.898 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -57.55 -45.1 85.5 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -177.695 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 13.6 mm-40 -51.32 -27.84 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -176.534 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.519 ' CG2' HD11 ' A' ' 22' ' ' LEU . 2.1 mp -83.89 -32.36 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 109.297 -179.133 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 33.7 mm -60.04 -44.39 94.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 109.285 -179.501 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.32 -16.4 59.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -178.796 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.12 -37.88 53.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 109.288 -178.808 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.454 HG21 ' CE ' ' A' ' 26' ' ' MET . 42.5 t -76.62 -23.95 15.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.31 -179.903 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.39 15.69 8.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.12 . . . . 0.0 109.331 179.738 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.22 -24.04 12.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.088 . . . . 0.0 109.336 -179.367 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.5 mpp? -101.2 174.55 5.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 110.975 -179.13 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.32 159.86 28.17 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.465 1.103 . . . . 0.0 109.969 -178.566 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.4 t -53.76 -45.17 61.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.32 -179.014 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.98 -45.43 67.8 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 111.032 -179.395 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -65.51 -24.89 67.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.259 -177.656 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 71.5 t -84.07 -29.66 7.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.512 1.133 . . . . 0.0 109.291 -178.513 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 19.2 t -65.78 -46.93 87.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 109.377 179.397 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.5 mt-10 -64.88 -43.82 91.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.511 1.132 . . . . 0.0 110.291 179.774 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.4 tp -56.88 -61.43 2.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 109.284 179.061 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -56.41 -34.86 41.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.265 -176.609 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 4.4 m -64.54 -42.48 95.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.028 -178.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.09 -61.19 2.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.806 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.474 ' CE ' HG21 ' A' ' 11' ' ' VAL . 43.5 mtt -51.35 -44.11 61.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 1.132 . . . . 0.0 111.026 -179.024 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -49.38 -46.22 46.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.23 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -77.69 -51.17 11.02 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 110.282 -178.4 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 11.1 tppt? -49.72 -67.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 109.304 -177.908 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.42 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 -74.92 -4.33 37.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 -178.081 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.58 53.49 9.82 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.452 1.095 . . . . 0.0 111.001 179.681 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.648 HG13 ' O ' ' B' ' 32' ' ' VAL . 9.9 p -108.33 55.89 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.513 0.772 . . . . 0.0 109.305 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 5.9 t -133.08 81.57 1.94 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.991 -179.351 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -173.48 72.73 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 47.26 71.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.12 . . . . 0.0 109.291 -179.506 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.98 141.78 0.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.243 179.387 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.26 -179.956 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 5.3 t . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.015 -0.365 . . . . 0.0 110.015 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.0 mt -101.17 58.8 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.286 179.552 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 19.4 p -79.92 159.85 26.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.404 179.797 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -55.6 -46.91 77.24 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.103 . . . . 0.0 109.289 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -61.2 -41.41 96.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -177.699 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 10.4 mm-40 -56.88 -25.12 56.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.26 -177.448 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.618 HG21 HD11 ' B' ' 22' ' ' LEU . 7.3 mt -83.34 -32.67 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.275 -179.593 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.708 HD11 ' HB1' ' B' ' 25' ' ' ALA . 55.4 mt -61.23 -51.71 69.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 179.409 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -66.65 -19.19 65.71 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 -178.201 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.411 ' O ' ' HB3' ' A' ' 13' ' ' ALA . . . -74.89 -39.38 61.51 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 109.345 179.695 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 21.1 t -67.12 -28.92 44.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.273 179.501 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -85.82 6.37 28.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 109.322 179.748 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.411 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -101.29 -29.24 12.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.533 1.146 . . . . 0.0 109.333 -179.386 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -100.63 172.78 6.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.486 1.116 . . . . 0.0 110.974 -178.701 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 165.64 23.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.012 -178.661 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.445 ' O ' HG23 ' A' ' 20' ' ' VAL . 65.1 t -61.4 -45.36 98.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.51 -46.18 77.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 110.987 -179.815 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -58.8 -34.18 71.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.566 1.166 . . . . 0.0 109.289 -179.224 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 79.6 t -80.34 -29.69 12.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -176.883 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.445 HG23 ' O ' ' A' ' 16' ' ' VAL . 25.4 t -64.69 -45.48 95.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.378 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -61.97 -47.17 86.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 179.324 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.413 HD11 ' CG2' ' B' ' 7' ' ' ILE . 13.8 tp -54.7 -63.94 0.99 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 109.28 179.049 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 9.7 mm -49.48 -40.48 14.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.474 1.109 . . . . 0.0 109.263 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.45 -38.95 91.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.009 -177.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.628 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -61.33 -62.86 1.53 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.13 . . . . 0.0 109.288 -179.159 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.535 ' CE ' HG11 ' B' ' 11' ' ' VAL . 90.7 mtp -49.53 -41.03 40.1 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.13 . . . . 0.0 111.002 -179.097 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 -50.08 -51.67 40.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 1.151 . . . . 0.0 110.301 -178.572 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.2 tt0 -77.75 -48.42 16.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -178.103 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -48.61 -68.18 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.314 -177.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.701 ' O ' HG23 ' A' ' 32' ' ' VAL . 80.3 m-85 -74.11 -11.17 60.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 0.0 111.004 -176.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 38.47 34.06 0.22 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 178.872 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.701 HG23 ' O ' ' A' ' 30' ' ' PHE . 46.0 t -133.11 64.42 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.52 0.776 . . . . 0.0 109.308 179.747 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 1.3 m -145.5 151.75 38.66 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.522 1.139 . . . . 0.0 109.971 179.32 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -175.45 70.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.289 179.169 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -159.76 109.49 1.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 -179.123 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.52 144.94 0.31 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.291 178.624 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -178.76 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 25.5 m . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.007 -0.368 . . . . 0.0 110.007 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 16.2 mt -97.64 57.98 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.116 . . . . 0.0 109.338 -179.842 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 20.5 p -76.6 159.66 30.09 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.404 179.879 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.4 -45.71 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 0.0 109.289 179.891 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 33.6 m-20 -58.73 -43.69 90.25 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.428 1.08 . . . . 0.0 109.313 -179.436 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -58.64 -25.61 62.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 110.266 -178.749 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.413 ' CG2' HD11 ' A' ' 22' ' ' LEU . 7.6 mm -80.81 -28.65 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -179.088 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.628 HD11 ' HB3' ' A' ' 25' ' ' ALA . 19.1 mm -60.68 -44.07 96.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.55 1.156 . . . . 0.0 109.297 178.746 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.0 mm-40 -76.23 -14.74 60.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 110.257 -179.158 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.55 -37.52 50.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.344 -177.725 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.535 HG11 ' CE ' ' A' ' 26' ' ' MET . 45.8 t -75.79 -29.63 20.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 179.82 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -80.93 2.35 27.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.482 1.114 . . . . 0.0 109.313 179.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.41 -26.45 15.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.138 . . . . 0.0 109.34 179.541 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 60.1 mtt -96.86 169.48 9.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.548 1.155 . . . . 0.0 110.995 -178.169 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.63 160.97 27.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.993 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 48.0 t -56.54 -44.9 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.475 1.11 . . . . 0.0 109.303 -179.171 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 20.4 mmm -56.67 -47.42 79.87 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 0.0 111.011 -178.719 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 8.1 t70 -57.83 -31.88 67.05 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.28 -178.863 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 62.1 t -77.48 -39.46 27.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.329 -177.303 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 18.7 t -59.18 -46.21 92.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 109.318 178.322 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -64.19 -44.68 91.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.112 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.618 HD11 HG21 ' A' ' 7' ' ' ILE . 10.1 tt -54.95 -65.02 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.342 179.749 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . 0.439 HG22 ' OE1' ' B' ' 27' ' ' GLU . 54.5 mt -46.37 -53.72 2.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.303 -179.098 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.2 m -55.62 -36.53 67.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 -177.089 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.708 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.0 -62.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.276 -177.265 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 62.6 mtt -49.57 -41.7 42.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 110.977 -177.182 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . 0.439 ' OE1' HG22 ' B' ' 23' ' ' ILE . 0.9 OUTLIER -49.52 -43.61 45.78 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.311 -179.311 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -79.81 -49.79 11.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 0.0 110.345 -179.01 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.1 tptp -51.61 -63.73 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.267 -178.19 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.667 ' O ' HG23 ' B' ' 32' ' ' VAL . 76.3 m-85 -73.08 -9.01 58.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 111.029 -178.248 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 43.07 52.44 5.81 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.524 1.14 . . . . 0.0 110.925 178.243 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.667 HG23 ' O ' ' B' ' 30' ' ' PHE . 83.0 t -120.58 67.27 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.575 0.809 . . . . 0.0 109.349 177.001 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 23.1 m -140.65 63.59 1.46 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.999 -179.918 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -175.12 59.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.278 -179.749 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 42.22 87.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.517 1.135 . . . . 0.0 109.292 -179.704 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 45.5 89.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.866 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 -179.9 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 14.6 t . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 6.7 mt -107.93 61.45 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 0.0 109.327 179.422 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.1 p -82.9 159.3 22.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.461 1.101 . . . . 0.0 110.392 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 21.7 mtpt -56.26 -46.1 79.78 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.457 1.098 . . . . 0.0 109.326 179.857 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -58.7 -45.48 89.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.135 . . . . 0.0 109.324 -179.047 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 8.6 mm-40 -53.04 -28.97 27.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.338 -178.744 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.479 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 36.5 mt -80.72 -33.02 13.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.308 -178.332 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 49.7 mm -59.26 -45.14 93.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.142 . . . . 0.0 109.335 178.108 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 36.7 mt-10 -69.25 -15.7 63.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 0.0 110.313 -179.388 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -77.07 -42.26 39.02 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 -178.834 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.427 HG13 HG22 ' A' ' 19' ' ' VAL . 40.2 t -71.88 -23.35 22.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.472 1.108 . . . . 0.0 109.34 179.841 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.54 9.24 27.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 0.0 109.273 179.356 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.41 -28.34 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.456 1.098 . . . . 0.0 109.27 -179.099 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.2 mtt -97.11 169.82 9.55 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 111.029 -177.466 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.2 164.3 26.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.028 -178.792 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.7 t -55.63 -43.86 74.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.281 -179.08 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -52.06 -45.66 64.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 0.0 110.982 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -61.4 -32.16 72.09 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.342 -178.494 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.427 HG22 HG13 ' A' ' 11' ' ' VAL . 63.6 t -78.43 -29.94 15.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.314 -177.54 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 23.3 t -69.7 -50.03 53.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.488 1.117 . . . . 0.0 109.325 179.645 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mm-40 -61.15 -46.63 89.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 110.304 179.767 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 15.3 tp -56.05 -64.16 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.293 -179.845 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.404 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.8 mm -51.0 -40.07 20.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -177.76 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -62.12 -39.8 93.77 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.998 -177.472 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -62.5 1.8 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 0.0 109.237 -178.65 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 47.1 mtt -51.21 -43.53 61.43 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.498 1.124 . . . . 0.0 111.01 -178.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 19.4 mt-10 -49.63 -48.05 49.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.302 -178.884 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 17.6 tt0 -78.65 -51.35 9.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.295 -177.216 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 21.0 tttp -49.17 -67.25 0.28 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 109.325 -178.319 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.791 ' O ' HG23 ' A' ' 32' ' ' VAL . 83.7 m-85 -74.3 -7.31 52.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.534 1.146 . . . . 0.0 110.982 -177.403 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.7 41.8 13.62 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.536 1.147 . . . . 0.0 110.979 179.105 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.791 HG23 ' O ' ' A' ' 30' ' ' PHE . 98.9 t -125.19 67.55 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.493 0.761 . . . . 0.0 109.317 177.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.447 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 79.9 p -101.53 54.42 0.82 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.939 179.764 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.447 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 177.82 96.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.776 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.49 74.06 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.82 148.84 0.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.293 178.262 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 179.702 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 90.5 p . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.985 -0.376 . . . . 0.0 109.985 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 7.0 mt -106.94 61.01 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 109.305 -179.891 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p -83.53 159.81 21.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 110.384 179.733 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.2 mtmp? -54.71 -45.35 74.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.503 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -58.52 -49.06 78.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.531 1.144 . . . . 0.0 109.305 -177.564 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -52.19 -26.42 11.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 110.29 -178.123 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.495 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.0 mm -81.59 -33.34 12.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.316 -178.168 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.6 mm -59.3 -45.59 93.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.396 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 35.8 mm-40 -68.5 -15.59 63.6 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 0.0 110.3 -178.829 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -75.3 -42.23 55.21 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 -178.334 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 15.2 t -73.48 -21.23 18.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 -179.589 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.61 12.67 16.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 179.149 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.28 -27.65 9.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.105 . . . . 0.0 109.309 -179.745 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -97.8 170.68 8.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 110.989 -178.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . 0.434 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -78.6 166.18 22.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.103 . . . . 0.0 109.968 -179.27 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.428 ' O ' HG23 ' B' ' 20' ' ' VAL . 94.0 t -62.62 -45.36 99.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 -178.918 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -60.78 -46.78 89.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.976 -179.509 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -62.51 -30.88 71.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 -178.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.434 HG23 ' O ' ' B' ' 15' ' ' SER . 23.8 t -78.23 -32.49 17.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.289 -178.197 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . 0.428 HG23 ' O ' ' B' ' 16' ' ' VAL . 7.6 t -60.31 -46.12 95.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.543 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 10.8 mm-40 -59.67 -48.96 79.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.307 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 13.6 tp -54.05 -65.07 0.64 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 178.815 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 65.1 mt -48.41 -44.81 13.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 0.0 109.29 -178.395 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -57.05 -39.06 74.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.022 -176.888 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.19 -60.36 3.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.259 179.552 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.409 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -51.67 -43.6 62.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.972 -179.671 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 20.7 mt-10 -50.83 -46.13 59.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.344 -178.823 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -77.18 -49.48 15.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -178.055 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.6 tttt -53.4 -68.26 0.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 -177.463 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.415 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 97.1 m-85 -74.93 -2.54 27.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 0.0 110.968 -177.424 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.41 55.86 7.57 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 178.317 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.539 HG13 ' O ' ' B' ' 32' ' ' VAL . 9.2 p -107.56 54.07 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.535 0.785 . . . . 0.0 109.315 179.875 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 64.2 p -101.01 110.54 22.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 109.974 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 61.87 76.57 0.36 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 -179.459 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 44.08 83.88 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 0.0 109.318 -179.429 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 60.29 176.73 0.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.539 1.149 . . . . 0.0 109.298 179.906 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.5 t . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.021 -0.363 . . . . 0.0 110.021 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.9 mt -102.28 59.37 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 179.553 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.1 p -74.05 161.0 30.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.446 1.091 . . . . 0.0 110.406 179.812 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.7 mtmp? -58.94 -39.25 81.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.311 178.133 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 38.5 m-20 -60.85 -47.72 85.08 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 -176.745 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 12.8 mm-40 -49.53 -29.89 7.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 110.285 -178.341 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.1 mm -80.26 -35.12 15.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.29 -178.113 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.405 ' CD1' ' HB3' ' B' ' 25' ' ' ALA . 47.0 mm -60.88 -47.86 91.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.307 -179.643 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.6 mm-40 -67.95 -15.35 63.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 110.295 -178.695 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.14 -38.56 56.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.159 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.479 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.1 t -76.21 -24.34 16.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.308 -178.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.69 1.11 47.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 179.158 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.48 -25.61 12.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 -179.662 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 6.9 mtt -93.95 169.2 10.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -178.134 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.42 163.91 21.34 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.506 1.128 . . . . 0.0 110.032 -179.408 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.6 t -57.04 -44.34 82.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 179.467 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.91 -45.09 78.8 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 110.995 -179.537 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.7 t0 -61.87 -26.87 68.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.493 1.12 . . . . 0.0 109.259 -178.517 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 88.8 t -83.83 -29.16 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 -178.626 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 39.6 t -69.73 -43.27 80.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.298 178.914 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -64.14 -49.42 72.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 110.327 179.449 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 5.9 tp -55.59 -59.71 4.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.304 178.913 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 6.6 mm -51.59 -38.5 21.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.243 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -67.26 -38.36 84.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 109.999 -177.837 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -62.7 1.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.288 178.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.482 ' CE ' HG11 ' B' ' 11' ' ' VAL . 91.0 mtp -49.68 -40.62 40.71 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 111.039 -179.252 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 -50.87 -52.38 42.24 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.158 . . . . 0.0 110.265 -178.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -76.04 -47.36 25.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.275 -177.427 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.1 tptp -51.12 -69.04 0.12 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -178.831 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 92.9 m-85 -75.06 0.07 17.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 110.949 -178.404 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.48 51.83 7.65 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.51 1.131 . . . . 0.0 110.992 179.582 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.587 ' O ' HG13 ' A' ' 32' ' ' VAL . 11.1 p -119.96 61.36 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 109.315 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.444 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 69.6 p -123.03 59.25 1.07 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 110.012 179.925 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.444 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 178.86 66.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.097 . . . . 0.0 109.308 179.741 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.43 73.97 0.16 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 -179.923 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.63 124.65 2.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 178.365 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.419 1.075 . . . . 0.0 109.306 -179.424 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 78.9 p . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.036 -0.357 . . . . 0.0 110.036 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 12.1 mt -99.18 57.62 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 18.4 p -77.67 159.72 28.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.562 1.163 . . . . 0.0 110.399 179.483 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mtmp? -56.19 -45.81 79.64 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.284 179.634 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -59.92 -48.32 82.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.143 . . . . 0.0 109.258 -177.81 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 31.1 mm-40 -50.48 -31.47 15.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 0.0 110.316 -178.683 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.532 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 59.1 mt -77.68 -32.15 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 0.0 109.333 -177.054 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 52.0 mm -57.05 -45.05 83.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.639 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -72.65 -11.8 60.78 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 0.0 110.323 -178.541 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.76 -42.28 41.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.299 -178.198 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.482 HG11 ' CE ' ' A' ' 26' ' ' MET . 38.4 t -71.06 -29.87 38.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 109.307 179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.63 3.18 33.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 109.249 -179.673 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.24 -26.44 13.33 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.862 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 46.4 mtt -97.69 168.6 10.24 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 111.015 -178.781 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . 0.427 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -74.8 159.02 32.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.949 -178.764 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 90.7 t -56.69 -45.75 82.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.502 1.126 . . . . 0.0 109.317 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -57.61 -45.61 85.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.435 1.084 . . . . 0.0 110.998 -178.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -58.57 -27.95 65.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -178.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.427 HG23 ' O ' ' B' ' 15' ' ' SER . 75.2 t -80.89 -29.03 11.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -177.592 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 79.6 t -69.63 -33.98 59.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 177.697 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -71.73 -47.77 51.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.571 1.169 . . . . 0.0 110.306 179.177 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' A' ' 7' ' ' ILE . 10.2 tp -52.76 -60.07 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 177.505 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 66.6 mt -51.01 -45.68 29.54 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.526 1.142 . . . . 0.0 109.346 -178.673 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -59.4 -38.4 80.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 109.993 -176.787 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.405 ' HB3' ' CD1' ' A' ' 8' ' ' ILE . . . -60.4 -61.26 2.73 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.493 1.12 . . . . 0.0 109.304 -179.037 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.479 ' CE ' HG21 ' A' ' 11' ' ' VAL . 28.6 mtt -51.87 -44.07 63.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 111.018 179.565 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -50.22 -43.8 52.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 -179.75 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -78.57 -49.83 12.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.501 1.125 . . . . 0.0 110.271 -177.091 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 25.8 tptt -55.35 -65.91 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 -177.708 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 98.7 m-85 -76.28 0.32 19.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.112 . . . . 0.0 110.985 -177.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.74 52.41 9.46 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.518 1.136 . . . . 0.0 110.989 179.241 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.455 HG22 ' O ' ' B' ' 32' ' ' VAL . 8.7 p -114.34 52.41 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 0.759 . . . . 0.0 109.337 179.093 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 96.4 p -106.81 130.64 54.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 110.002 -178.762 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 60.45 91.21 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 109.327 -179.884 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -168.67 90.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.268 -179.803 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 52.02 73.89 0.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.701 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.334 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 69.5 m . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.984 -0.376 . . . . 0.0 109.984 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.9 mt -101.53 59.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.282 179.406 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.4 p -83.96 159.4 21.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.447 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 24.5 mtmm -57.42 -45.76 84.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.487 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 64.4 m-20 -59.42 -43.48 93.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.314 -178.471 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.2 mm-40 -54.46 -30.18 52.1 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.342 -178.181 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 49.0 mm -76.67 -34.03 22.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.292 -178.364 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.743 HD11 ' HB1' ' B' ' 25' ' ' ALA . 29.3 mt -58.96 -48.37 86.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.273 178.698 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.1 mt-10 -71.68 -15.16 62.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.56 1.163 . . . . 0.0 110.309 -177.903 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.62 -38.6 47.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.311 -179.272 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.428 HG13 HG22 ' A' ' 19' ' ' VAL . 40.4 t -80.92 -18.88 11.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 0.0 109.334 -179.364 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.93 12.02 12.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -178.942 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.85 -24.87 13.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 -178.873 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.73 171.44 8.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.461 1.101 . . . . 0.0 110.996 -179.396 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -71.69 159.52 34.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 110.013 -179.06 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 69.5 t -56.69 -45.8 82.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -178.801 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.7 mmt -58.5 -46.01 87.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.991 179.203 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -62.01 -25.96 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 -178.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.428 HG22 HG13 ' A' ' 11' ' ' VAL . 26.8 t -81.45 -35.35 13.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.299 -178.87 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.5 t -64.04 -44.41 97.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.434 1.084 . . . . 0.0 109.287 179.529 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 42.3 mt-10 -61.66 -45.82 92.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 178.55 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 7.2 tt -54.26 -66.06 0.46 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 1.145 . . . . 0.0 109.253 178.602 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 62.3 mt -48.65 -41.33 12.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.551 1.157 . . . . 0.0 109.349 -177.907 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -64.32 -38.12 89.92 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.988 -176.915 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.836 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.51 -66.97 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 65.6 mtt -48.97 -38.04 21.96 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.455 1.097 . . . . 0.0 111.007 -178.168 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -51.87 -45.2 64.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 110.325 -179.9 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 29.1 tt0 -80.57 -48.91 12.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.327 -177.815 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 18.0 tptt -51.31 -67.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 -178.48 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.717 ' O ' HG23 ' A' ' 32' ' ' VAL . 80.8 m-85 -74.24 -4.96 39.18 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.511 1.132 . . . . 0.0 111.03 -178.114 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.82 50.52 8.61 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.48 1.112 . . . . 0.0 111.016 178.859 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.717 HG23 ' O ' ' A' ' 30' ' ' PHE . 82.0 t -126.01 68.39 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.459 0.741 . . . . 0.0 109.272 178.02 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 34.6 t -95.72 95.52 8.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 110.046 178.589 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -172.25 92.59 0.12 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 -178.563 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -162.65 96.9 0.95 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.307 -179.285 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.57 175.36 1.74 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 0.0 109.34 179.485 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.123 . . . . 0.0 109.353 179.79 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 73.5 m . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.005 -0.368 . . . . 0.0 110.005 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.5 mt -101.92 60.19 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -178.246 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . 0.4 ' OG1' ' NE2' ' B' ' 6' ' ' GLN . 77.9 p -95.92 158.68 15.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 110.396 179.044 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -60.79 -43.59 97.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.296 -178.616 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 9.0 m-20 -57.1 -45.87 83.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.321 -177.537 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . 0.4 ' NE2' ' OG1' ' B' ' 3' ' ' THR . 1.5 mp0 -52.56 -28.45 20.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.501 1.126 . . . . 0.0 110.281 -177.754 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 11.3 mm -78.08 -36.14 21.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 109.275 -179.139 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.836 HD11 ' HB1' ' A' ' 25' ' ' ALA . 64.8 mt -57.15 -42.46 79.73 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.294 -179.823 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 64.3 mm-40 -71.33 -21.81 62.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.122 . . . . 0.0 110.299 -179.612 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.04 -39.96 54.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 -179.626 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -69.38 -22.53 25.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.322 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.53 11.3 22.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.749 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.64 -25.06 13.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.281 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -96.32 170.94 8.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 0.0 111.017 -179.02 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.67 160.54 32.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 110.019 -178.154 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.405 ' O ' HG23 ' B' ' 20' ' ' VAL . 53.1 t -58.04 -46.25 88.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.142 . . . . 0.0 109.289 -178.862 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 6.4 mmt -60.39 -45.99 91.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 0.0 110.978 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 10.1 t70 -60.32 -30.27 69.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 1.122 . . . . 0.0 109.298 -178.787 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 27.8 t -78.8 -39.1 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.501 1.125 . . . . 0.0 109.309 -178.296 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 16' ' ' VAL . 40.7 t -59.21 -50.76 78.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 178.503 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 50.5 mt-10 -58.07 -46.32 85.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.137 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.422 ' C ' HD13 ' B' ' 22' ' ' LEU . 3.0 tm? -55.3 -67.92 0.24 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.443 1.089 . . . . 0.0 109.287 -179.505 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . 0.41 ' HA ' HD13 ' B' ' 23' ' ' ILE . 27.7 mm -45.0 -49.73 2.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.085 . . . . 0.0 109.3 -178.829 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.15 -39.18 71.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.001 -177.778 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.743 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -61.71 -65.04 0.75 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.441 1.088 . . . . 0.0 109.291 -179.199 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 86.4 mtp -50.08 -41.5 48.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 111.039 -179.269 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 15.3 mm-40 -49.33 -45.0 44.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.313 -178.875 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -79.59 -46.21 17.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.287 -178.789 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 23.1 tptp -54.2 -65.18 0.62 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 0.0 109.304 -177.844 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.435 ' O ' HG23 ' B' ' 32' ' ' VAL . 81.9 m-85 -73.45 -6.31 45.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 110.994 -178.422 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.41 55.58 7.77 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 0.0 111.009 179.007 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.45 HG12 ' O ' ' B' ' 32' ' ' VAL . 92.8 t -118.7 65.29 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.523 0.778 . . . . 0.0 109.3 177.673 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 50.0 m -90.78 85.37 6.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.977 179.762 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -164.78 89.49 0.5 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 -179.606 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.35 101.66 1.72 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.33 -179.619 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 64.28 134.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.115 . . . . 0.0 109.254 -179.326 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.11 . . . . 0.0 109.287 -179.909 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 23.3 t . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.1 mt -104.48 60.79 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.33 179.579 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.4 p -90.74 160.37 15.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 110.417 -179.693 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.0 mppt? -59.61 -41.45 90.38 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 109.308 -178.599 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -61.78 -46.58 88.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -177.897 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -28.29 50.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 110.294 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.55 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 74.4 mt -76.89 -33.47 21.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.285 -177.889 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.3 mm -57.95 -50.08 79.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.802 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 -67.06 -14.26 62.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 -178.728 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.55 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.04 -41.95 49.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.305 -179.211 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 33.0 t -68.97 -29.03 41.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.291 179.405 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.16 0.76 43.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.09 -24.63 14.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.49 1.118 . . . . 0.0 109.239 -179.603 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -92.76 168.95 10.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 111.043 -178.246 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.52 159.56 26.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.131 . . . . 0.0 110.015 -178.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 92.6 t -56.28 -41.15 69.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -58.14 -46.48 85.57 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.48 1.113 . . . . 0.0 110.959 -179.69 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -63.15 -29.02 70.46 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 -178.154 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 54.2 t -78.88 -31.11 14.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 -178.436 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 15.5 t -68.66 -55.09 17.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.555 1.16 . . . . 0.0 109.249 178.616 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -55.43 -45.01 76.83 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 179.293 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.422 ' C ' HD13 ' A' ' 22' ' ' LEU . 2.9 tm? -55.29 -67.87 0.24 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 0.0 109.249 -179.872 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.425 ' HA ' HD13 ' A' ' 23' ' ' ILE . 24.7 mm -47.63 -43.99 9.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 -178.334 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -59.63 -39.31 83.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 110.059 -178.484 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.716 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -63.08 -65.24 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 179.763 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 87.1 mtp -47.93 -38.91 17.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.973 -179.124 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.8 mt-10 -49.85 -47.38 51.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.12 . . . . 0.0 110.323 -179.521 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 27.3 tt0 -77.06 -48.42 17.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.515 1.135 . . . . 0.0 110.282 -178.353 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.9 tptt -52.73 -66.33 0.4 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -178.005 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 87.3 m-85 -74.6 -4.17 35.49 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.969 -178.278 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.82 52.49 9.54 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.516 1.135 . . . . 0.0 110.984 -179.243 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.646 ' O ' HG13 ' A' ' 32' ' ' VAL . 9.7 p -109.86 57.62 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.557 0.798 . . . . 0.0 109.278 179.389 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.3 t -139.01 81.13 1.83 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.009 -179.566 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.24 88.94 0.75 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.283 -178.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 43.17 72.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.57 1.168 . . . . 0.0 109.308 -178.091 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.75 153.21 0.08 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 109.244 179.217 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.284 179.739 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 51.0 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 8.4 mt -104.18 59.16 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.304 178.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 32.3 p -83.19 159.21 22.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.433 1.083 . . . . 0.0 110.405 -179.032 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -62.64 -43.01 99.89 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.27 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -58.11 -40.95 82.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -178.661 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 5.2 mm100 -56.08 -27.07 52.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 0.0 110.284 -178.879 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 42.9 mm -80.02 -33.15 14.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.495 1.122 . . . . 0.0 109.29 -179.186 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.716 HD11 ' HB1' ' A' ' 25' ' ' ALA . 52.4 mt -59.73 -47.82 89.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.524 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -71.65 -14.99 62.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.275 -177.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.71 -33.55 58.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.328 -179.263 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 40.4 t -81.62 -23.78 10.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.347 -179.142 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -87.29 6.19 34.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.27 -28.89 13.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 -179.34 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 49.0 mtt -97.92 168.66 10.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 111.015 -177.822 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.73 159.69 30.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.122 . . . . 0.0 109.989 179.66 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 53.1 t -56.93 -46.5 83.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.258 -179.307 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 1.9 mmt -57.53 -46.67 83.57 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 111.049 -179.695 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 36.0 t0 -65.62 -27.52 68.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 109.334 -177.692 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 21.2 t -78.23 -30.87 15.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.297 -178.615 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.2 t -63.7 -47.63 90.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.254 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.8 mm-40 -57.68 -48.18 80.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.332 179.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 17.7 tp -55.01 -64.84 0.71 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.297 178.803 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 33.5 mm -52.89 -35.51 22.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -176.479 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -64.1 -40.44 96.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.987 -176.807 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.46 -57.0 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.307 179.432 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 42.8 mtt -53.3 -45.67 69.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 111.008 179.661 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -48.25 -45.3 34.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 110.263 -179.134 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.42 -50.56 11.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 110.28 -176.914 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 60.0 tttt -53.02 -67.18 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.474 1.108 . . . . 0.0 109.31 -177.508 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.422 ' O ' HG23 ' B' ' 32' ' ' VAL . 95.2 m-85 -75.47 -2.94 31.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 111.043 -177.463 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.39 57.75 9.95 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.518 1.136 . . . . 0.0 110.988 -179.877 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.422 HG23 ' O ' ' B' ' 30' ' ' PHE . 38.7 t -128.62 68.42 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 0.767 . . . . 0.0 109.323 177.807 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 87.6 p -98.22 128.97 44.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.528 1.143 . . . . 0.0 109.993 -179.682 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -123.55 66.95 1.01 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.303 179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -176.07 73.03 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.559 1.162 . . . . 0.0 109.301 -179.614 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.63 89.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.266 -179.573 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.133 . . . . 0.0 109.353 179.99 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.9 mt -101.51 59.21 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.434 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 32.9 p -88.66 159.15 17.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 110.362 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.44 -46.18 76.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 -179.543 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -61.4 -41.01 96.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -177.415 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 mm-40 -57.22 -31.11 65.17 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 -178.297 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.534 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 54.9 mt -74.83 -36.93 41.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 0.0 109.349 -178.853 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.868 HD11 ' HB1' ' B' ' 25' ' ' ALA . 59.4 mt -54.51 -48.94 69.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.518 1.136 . . . . 0.0 109.232 179.331 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 -61.22 -21.02 63.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.343 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.534 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.66 -45.83 28.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.877 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 37.2 t -64.07 -25.96 39.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 109.326 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -84.77 -0.27 53.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 -178.725 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.4 ' HB3' ' O ' ' A' ' 10' ' ' ALA . . . -95.42 -27.04 15.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.335 -177.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.58 170.39 9.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.535 1.147 . . . . 0.0 110.968 -178.87 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.787 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.91 166.9 20.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.979 -179.791 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 61.9 t -62.36 -45.72 98.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -178.349 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mtt -59.17 -46.32 88.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.138 . . . . 0.0 110.961 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -58.75 -36.04 73.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 -178.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.787 HG23 ' O ' ' A' ' 15' ' ' SER . 60.6 t -77.23 -32.69 19.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 109.307 -177.083 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 3.0 t -59.96 -39.82 81.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.1 mm-40 -66.13 -46.0 79.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 110.266 178.879 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.48 HD11 ' HB ' ' B' ' 7' ' ' ILE . 5.4 tp -54.22 -57.79 9.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.498 1.124 . . . . 0.0 109.272 178.059 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 80.7 mt -57.08 -37.48 55.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.324 -177.601 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -66.4 -37.53 85.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.444 1.09 . . . . 0.0 110.029 -177.359 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.5 ' HB3' HD11 ' B' ' 8' ' ' ILE . . . -62.96 -59.87 4.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 0.0 109.276 -179.776 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 46.5 mtt -51.62 -43.94 62.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.973 -179.472 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 -49.62 -46.42 49.36 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 110.271 -178.572 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -81.44 -43.6 18.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 110.298 -176.266 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.5 -65.7 0.56 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 -177.915 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.462 ' O ' HG23 ' A' ' 32' ' ' VAL . 96.9 m-85 -75.05 -5.01 41.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.999 -179.225 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.94 58.1 8.06 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.483 1.114 . . . . 0.0 111.037 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.462 HG23 ' O ' ' A' ' 30' ' ' PHE . 59.0 t -127.24 68.3 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 0.768 . . . . 0.0 109.271 178.138 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -97.49 138.66 34.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.961 179.453 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 54.77 82.19 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 109.269 -179.537 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -170.42 74.32 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.291 -179.569 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 42.27 63.93 1.25 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.82 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.802 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.032 -0.358 . . . . 0.0 110.032 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.4 mt -100.29 58.49 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.7 p -84.38 158.85 20.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.125 . . . . 0.0 110.424 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.57 -45.2 92.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 0.0 109.245 179.731 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -56.25 -44.74 79.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 109.313 -179.592 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -54.97 -25.87 32.66 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 110.277 -178.346 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.484 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 10.6 mm -82.8 -28.68 8.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.507 1.13 . . . . 0.0 109.323 -178.53 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.5 HD11 ' HB3' ' A' ' 25' ' ' ALA . 26.0 mm -60.29 -41.25 86.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 179.519 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 5.1 mp0 -73.3 -13.77 61.18 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 110.318 -179.468 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.484 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.03 -41.42 50.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.303 -179.038 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 9.8 t -79.14 -17.45 13.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.438 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . 0.406 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -94.05 5.36 51.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.561 1.163 . . . . 0.0 109.27 179.185 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -102.37 -24.92 13.81 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.295 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 7.7 mtt -94.58 169.59 10.08 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 110.997 -179.088 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . 0.8 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.23 164.16 24.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 109.968 -179.177 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.7 t -60.58 -43.11 93.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 109.295 -178.324 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -55.53 -46.18 77.08 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 110.987 178.768 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 12.9 t0 -66.97 -24.75 66.09 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 -178.116 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.8 HG23 ' O ' ' B' ' 15' ' ' SER . 91.6 t -78.82 -30.56 14.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.271 -178.383 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 15.9 t -67.24 -47.54 81.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.323 178.482 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.0 mt-10 -58.01 -51.25 70.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.298 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 36.3 tp -54.11 -64.63 0.77 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 109.327 -179.036 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . 0.428 HD13 ' HA ' ' B' ' 23' ' ' ILE . 25.4 mm -46.8 -48.27 7.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 109.273 -178.108 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.1 m -59.41 -38.07 79.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 109.971 -177.416 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.868 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -58.4 -68.39 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -178.486 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 52.1 mtt -51.36 -37.74 49.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 1.141 . . . . 0.0 111.006 -178.893 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -52.87 -44.11 66.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.132 . . . . 0.0 110.266 -178.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -82.1 -46.28 14.08 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 110.32 -178.76 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.08 -66.9 0.3 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 109.299 -178.41 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 74.9 m-85 -74.1 -5.42 41.55 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 111.007 -178.671 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.85 52.63 9.46 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.497 1.123 . . . . 0.0 111.036 179.797 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.48 HG13 ' O ' ' B' ' 32' ' ' VAL . 12.4 p -106.09 54.19 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.499 0.764 . . . . 0.0 109.295 -179.11 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 24.9 t -100.97 73.82 1.57 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.525 1.141 . . . . 0.0 110.021 -179.413 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.93 92.35 0.07 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.533 1.146 . . . . 0.0 109.281 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -163.7 108.52 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.467 1.104 . . . . 0.0 109.25 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.412 ' O ' ' HB3' ' B' ' 37' ' ' ALA . . . 62.2 169.44 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.289 179.701 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . 0.412 ' HB3' ' O ' ' B' ' 36' ' ' ALA . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.529 1.143 . . . . 0.0 109.301 179.762 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.2 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.937 -0.394 . . . . 0.0 109.937 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.7 mt -105.67 60.84 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 109.318 179.432 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p -90.68 158.86 16.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 110.422 179.861 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mtmp? -54.38 -46.55 73.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.334 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 26.8 m-20 -57.84 -46.3 84.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.499 1.124 . . . . 0.0 109.287 -177.516 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 30.1 mm-40 -53.98 -26.83 27.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -177.392 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.458 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 8.9 mm -80.53 -31.23 12.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 109.287 -178.891 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -61.23 -51.69 70.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 109.306 -179.306 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.3 pt-20 -63.72 -18.27 63.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 110.31 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.03 -41.74 49.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.288 -178.175 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.515 HG21 ' CE ' ' B' ' 26' ' ' MET . 29.5 t -70.1 -23.23 25.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 179.733 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.66 2.47 56.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.09 . . . . 0.0 109.278 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.23 -27.39 14.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.286 179.742 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -94.15 172.29 8.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.456 1.097 . . . . 0.0 111.002 -179.446 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.422 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -79.61 161.8 25.69 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 -179.311 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 59.8 t -62.66 -44.81 99.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 109.344 179.883 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.73 -46.16 89.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 111.018 179.189 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t70 -61.51 -30.4 70.6 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.026 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.422 HG23 ' O ' ' A' ' 15' ' ' SER . 27.5 t -77.65 -35.11 21.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.143 . . . . 0.0 109.323 -179.085 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.3 t -59.3 -46.68 92.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 178.431 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 mm-40 -59.84 -43.53 94.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.508 1.13 . . . . 0.0 110.296 179.176 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.5 tt -56.22 -65.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 178.425 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.442 ' HA ' HD13 ' A' ' 23' ' ' ILE . 23.5 mm -47.02 -41.97 6.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -178.543 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.6 m -65.05 -38.05 89.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.996 -177.803 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.842 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -58.31 -64.74 0.81 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 0.0 109.271 179.135 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 59.8 mtt -50.11 -40.89 47.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.969 -178.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 9.0 mt-10 -50.49 -43.76 55.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.165 . . . . 0.0 110.324 -179.785 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 19.5 tt0 -79.65 -45.38 19.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.566 1.166 . . . . 0.0 110.293 -178.438 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.8 tptt -56.39 -65.9 0.53 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -178.396 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 79.6 m-85 -73.85 -1.39 19.29 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 110.997 -179.229 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.31 53.17 8.11 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.511 1.132 . . . . 0.0 111.037 179.439 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.569 ' O ' HG13 ' A' ' 32' ' ' VAL . 10.8 p -120.52 60.37 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.485 0.756 . . . . 0.0 109.309 179.36 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 43.2 p -103.9 127.82 51.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.521 1.138 . . . . 0.0 110.0 -179.76 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 63.49 91.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.579 1.174 . . . . 0.0 109.287 -179.412 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -161.78 98.16 1.08 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.507 1.129 . . . . 0.0 109.326 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.36 148.32 0.21 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 0.0 109.324 179.008 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.445 1.09 . . . . 0.0 109.334 -179.699 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 4.7 t . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.04 -0.356 . . . . 0.0 110.04 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.2 mt -102.63 60.79 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.166 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 39.2 p -102.64 158.69 16.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.462 1.101 . . . . 0.0 110.377 -178.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -57.42 -44.64 84.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.314 -179.739 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 21.1 m-20 -57.96 -42.93 86.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.526 1.142 . . . . 0.0 109.326 -177.917 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 8.7 mm100 -56.43 -26.8 54.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 110.308 -178.29 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.48 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 8.8 mm -79.89 -31.79 13.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.325 -178.462 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.842 HD11 ' HB1' ' A' ' 25' ' ' ALA . 56.8 mt -58.87 -47.96 87.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.271 179.648 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 60.5 mt-10 -65.34 -18.1 65.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 0.0 110.312 -178.89 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.32 -46.25 28.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.285 179.822 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 25.2 t -65.01 -20.19 27.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 109.306 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -95.0 3.42 54.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -98.51 -27.96 13.81 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.118 . . . . 0.0 109.285 -178.656 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.41 171.49 7.92 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.537 1.148 . . . . 0.0 110.97 -177.689 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.24 161.05 27.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 110.019 -178.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 97.9 t -55.34 -44.81 77.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.146 . . . . 0.0 109.308 179.502 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 25.0 mtt -57.11 -46.63 82.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 111.012 -179.39 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -58.19 -31.47 67.32 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.543 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 68.9 t -79.95 -32.27 13.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.311 -177.757 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 41.5 t -64.43 -47.95 87.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 178.814 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 38.1 mt-10 -62.55 -42.73 99.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.294 178.733 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.82 -61.93 2.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.795 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 28.6 mm -53.3 -48.47 55.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.329 -178.835 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -54.94 -39.9 69.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.984 -176.869 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.35 -56.6 19.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 0.0 109.308 -178.586 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.515 ' CE ' HG21 ' A' ' 11' ' ' VAL . 50.4 mtt -53.63 -45.41 70.13 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 111.008 -179.831 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 16.8 mm-40 -47.44 -46.35 26.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -178.636 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -48.81 12.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -177.812 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 35.0 tptt -50.66 -64.64 0.75 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -177.83 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.732 ' O ' HG23 ' B' ' 32' ' ' VAL . 86.1 m-85 -74.42 -8.79 57.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 1.136 . . . . 0.0 110.966 -178.883 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 43.24 52.15 6.08 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.465 1.103 . . . . 0.0 110.991 178.235 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.732 HG23 ' O ' ' B' ' 30' ' ' PHE . 81.2 t -124.45 67.08 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 0.773 . . . . 0.0 109.284 177.533 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 35.0 t -88.36 82.37 7.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 109.981 179.272 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -177.96 95.76 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.318 -179.641 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -155.5 109.66 2.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.576 1.173 . . . . 0.0 109.298 179.779 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.81 123.01 2.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.293 179.102 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 109.297 -179.417 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 8.4 t . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.969 -0.382 . . . . 0.0 109.969 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -104.8 61.75 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.423 1.077 . . . . 0.0 109.279 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 38.7 p -95.32 159.1 15.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.127 . . . . 0.0 110.414 -179.3 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mppt? -58.07 -44.61 87.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 0.0 109.271 -178.824 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -59.28 -43.4 92.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.48 1.112 . . . . 0.0 109.288 -178.118 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 22.6 mm-40 -54.09 -28.98 42.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 -178.416 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.543 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -77.21 -35.79 23.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 109.266 -178.881 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.778 HD11 ' HB1' ' B' ' 25' ' ' ALA . 56.4 mt -55.47 -47.57 78.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 109.277 179.709 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.6 mm-40 -67.79 -15.86 63.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.294 -178.361 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.99 -35.06 59.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.445 1.091 . . . . 0.0 109.274 179.682 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.8 t -80.79 -19.72 11.63 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.475 1.109 . . . . 0.0 109.295 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.19 -2.42 58.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.285 179.22 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.69 -26.32 15.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -178.078 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 56.6 mtt -96.66 168.74 10.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.037 -178.279 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.41 165.43 23.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 109.937 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.401 ' O ' HG23 ' A' ' 20' ' ' VAL . 76.8 t -61.75 -46.42 96.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.035 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.0 mmt -61.56 -45.83 92.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 111.025 -179.568 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.1 t70 -59.19 -31.91 69.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.859 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 17.7 t -78.21 -33.12 17.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.271 -177.492 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.401 HG23 ' O ' ' A' ' 16' ' ' VAL . 17.5 t -59.94 -42.08 88.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 179.515 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.2 mt-10 -63.1 -47.55 82.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 110.294 178.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.412 HD11 HG21 ' B' ' 7' ' ' ILE . 1.1 tt -53.71 -64.1 0.94 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 179.559 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 52.0 mt -51.15 -41.74 24.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 -178.405 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.5 m -62.77 -40.45 97.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.454 1.096 . . . . 0.0 110.044 -175.82 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.5 -55.03 40.28 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.265 -179.265 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.404 ' CE ' HG21 ' B' ' 11' ' ' VAL . 58.7 mtt -54.72 -46.66 74.25 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 110.964 179.56 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -47.86 -46.23 31.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 110.283 -178.811 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 18.9 tt0 -78.82 -46.14 19.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.529 1.143 . . . . 0.0 110.261 -177.04 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 40.6 tptt -55.32 -65.87 0.51 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -178.196 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.82 -2.14 25.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 111.032 -179.306 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.75 53.19 7.35 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 178.695 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.416 ' O ' HG22 ' A' ' 32' ' ' VAL . 9.1 p -108.18 55.39 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 0.777 . . . . 0.0 109.268 179.764 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 57.7 p -103.78 141.37 36.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.017 179.767 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -170.95 72.77 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.905 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -162.19 81.87 0.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.342 179.48 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.47 107.12 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.294 178.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.453 1.096 . . . . 0.0 109.261 179.654 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 42.6 m . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.01 -0.367 . . . . 0.0 110.01 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -103.3 60.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 109.282 178.234 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 25.3 p -92.83 158.96 15.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.406 -179.266 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -53.1 -45.16 68.1 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.478 1.111 . . . . 0.0 109.319 -179.38 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 35.4 m-20 -59.16 -49.84 76.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 -178.587 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 7.7 mm100 -50.91 -28.99 10.86 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 110.33 -178.206 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.523 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 47.0 mm -77.88 -32.55 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -177.436 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 43.6 mm -57.66 -49.77 79.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 0.0 109.318 179.365 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 54.9 mt-10 -67.58 -14.46 62.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 110.309 -178.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.28 -46.72 22.13 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.297 -178.739 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.404 HG21 ' CE ' ' A' ' 26' ' ' MET . 26.9 t -68.69 -18.85 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.159 . . . . 0.0 109.288 -179.644 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -92.76 7.9 41.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.277 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -104.16 -27.43 12.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.328 -179.535 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -95.09 169.59 10.0 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 111.023 -178.678 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.45 162.56 26.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.973 -179.849 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.554 ' O ' HG23 ' B' ' 20' ' ' VAL . 85.2 t -58.67 -44.54 90.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.116 . . . . 0.0 109.328 -179.393 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 7.9 mmt -56.9 -47.74 79.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.687 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.63 -26.54 68.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 0.0 109.328 -177.794 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 43.1 t -84.9 -29.33 6.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -178.044 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . 0.554 HG23 ' O ' ' B' ' 16' ' ' VAL . 41.3 t -68.48 -41.0 82.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.538 1.149 . . . . 0.0 109.297 179.625 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -66.86 -45.19 78.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 110.278 179.04 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 7.8 tt -53.88 -62.29 1.75 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.095 . . . . 0.0 109.326 178.389 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 50.6 mt -50.79 -45.81 28.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.308 -178.618 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -59.73 -37.7 79.68 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 110.019 -178.075 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.778 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.54 -62.86 1.55 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 -179.372 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 65.2 mtt -50.5 -42.16 54.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 111.004 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 19.9 mt-10 -49.86 -44.07 49.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -179.507 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -80.69 -47.91 13.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -177.596 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.0 tmtm? -53.85 -64.66 0.75 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -177.856 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 66.2 m-85 -73.56 -6.91 49.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 111.04 -179.247 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 51.86 59.86 8.18 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.516 1.135 . . . . 0.0 110.982 -179.201 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 39.6 t -132.27 71.34 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 0.762 . . . . 0.0 109.31 177.866 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 50.6 m -104.94 84.97 2.21 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.524 1.14 . . . . 0.0 109.995 -179.28 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 57.41 66.65 1.1 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.269 179.56 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 59.86 95.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 109.291 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.3 120.23 1.36 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 179.506 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.442 1.089 . . . . 0.0 109.294 -179.874 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 61.3 m . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.002 -0.37 . . . . 0.0 110.002 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.6 mt -101.73 59.31 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 179.492 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 24.6 p -86.14 159.13 19.6 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 110.394 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 17.3 mtmm -58.37 -46.98 85.27 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.268 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 9.1 m-20 -59.81 -39.27 84.47 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 109.292 -177.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 15.9 mm-40 -58.06 -26.35 62.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 110.322 -177.725 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.448 HG21 HD11 ' B' ' 22' ' ' LEU . 12.4 mm -80.03 -35.2 15.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.145 . . . . 0.0 109.28 179.758 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.83 HD11 ' HB1' ' B' ' 25' ' ' ALA . 52.5 mt -59.04 -51.59 70.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.275 -178.629 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.17 -17.56 64.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.51 1.131 . . . . 0.0 110.28 -178.046 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.419 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.3 -37.11 57.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -178.375 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' HE1' ' B' ' 26' ' ' MET . 41.2 t -72.48 -29.9 32.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.422 1.076 . . . . 0.0 109.302 -179.78 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.92 -0.7 49.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 1.083 . . . . 0.0 109.286 -179.505 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -94.38 -28.77 15.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 -179.271 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -99.16 170.63 8.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 111.032 -179.059 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.31 162.2 26.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.011 -179.912 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 70.7 t -59.59 -45.83 93.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -179.149 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -58.07 -46.65 85.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 111.004 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.7 t0 -61.49 -28.47 69.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.322 -178.736 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 35.3 t -80.13 -30.18 12.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.257 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 9.6 t -67.43 -35.44 73.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.142 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 16.0 mm-40 -66.0 -48.11 72.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 0.0 110.319 178.689 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.9 tp -55.08 -62.33 1.73 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 109.323 177.819 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 69.6 mt -48.0 -36.72 6.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.294 -178.019 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -71.68 -39.35 70.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.992 -177.744 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.31 -57.91 10.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.315 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.493 ' HE3' HG11 ' B' ' 11' ' ' VAL . 95.5 mtp -53.23 -46.22 69.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 111.002 -179.63 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.8 mt-10 -47.73 -45.52 28.87 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.268 -179.247 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -80.06 -46.29 16.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 110.303 -176.43 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -56.67 -64.64 0.8 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.132 . . . . 0.0 109.268 -178.161 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.619 ' O ' HG23 ' A' ' 32' ' ' VAL . 76.3 m-85 -73.47 -1.99 20.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.04 -179.736 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.77 53.84 8.34 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.544 1.153 . . . . 0.0 111.028 178.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.64 ' O ' HG12 ' A' ' 32' ' ' VAL . 55.7 t -129.61 65.76 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.478 0.752 . . . . 0.0 109.237 178.795 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 60.8 p -106.88 151.79 24.77 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 110.001 178.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 59.57 91.52 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.14 . . . . 0.0 109.325 179.442 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -158.88 83.27 0.8 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.558 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.25 121.1 0.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 -179.809 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.288 179.981 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 35.3 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.8 mt -101.05 59.09 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.249 179.501 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.5 p -80.02 158.83 26.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 110.419 -179.628 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . 0.402 ' O ' HG12 ' B' ' 8' ' ' ILE . 0.1 OUTLIER -55.4 -44.56 76.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 178.894 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 10.6 m-20 -57.81 -43.45 85.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.305 -176.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -28.43 65.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.324 -178.919 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 49.5 mt -78.56 -30.31 15.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -178.644 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.402 HG12 ' O ' ' B' ' 4' ' ' LYS . 46.2 mm -58.83 -50.99 77.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.313 -179.868 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -73.02 -15.1 61.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 -178.751 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -74.54 -33.93 62.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 109.249 -178.379 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.493 HG11 ' HE3' ' A' ' 26' ' ' MET . 25.7 t -79.59 -27.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.531 1.145 . . . . 0.0 109.272 179.568 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . 0.426 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -85.47 2.19 45.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 0.0 109.261 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.67 -26.55 15.15 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 0.0 109.293 -179.637 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtm -97.26 169.19 9.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 111.01 -179.172 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -77.42 159.63 29.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.025 -178.685 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.5 t -55.21 -45.39 77.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.458 1.099 . . . . 0.0 109.301 179.843 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 12.7 mtm -54.96 -46.59 75.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.536 1.148 . . . . 0.0 111.048 -179.287 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -61.43 -26.59 67.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -178.239 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 59.6 t -82.69 -29.28 8.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -177.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 69.3 t -69.33 -42.94 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.494 1.121 . . . . 0.0 109.318 177.627 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 53.3 mt-10 -67.08 -44.55 79.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.095 . . . . 0.0 110.269 178.194 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.448 HD11 HG21 ' A' ' 7' ' ' ILE . 9.3 tt -54.0 -62.81 1.41 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 178.847 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 11.3 mm -48.38 -51.55 10.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.257 -179.413 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -55.0 -37.35 66.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 109.996 -178.064 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.83 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.81 -66.13 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.012 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.484 ' HE1' HG21 ' A' ' 11' ' ' VAL . 90.0 mtp -50.2 -40.51 47.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 110.966 -178.829 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 13.2 mt-10 -50.92 -43.89 60.09 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.33 -179.525 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -79.15 -47.2 16.49 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 -178.555 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 4.5 tptt -54.91 -66.01 0.48 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 109.311 -178.311 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.448 ' O ' HG23 ' B' ' 32' ' ' VAL . 78.3 m-85 -73.94 -3.13 27.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.547 1.154 . . . . 0.0 111.006 -178.593 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 49.04 56.95 9.35 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.491 1.12 . . . . 0.0 110.969 179.386 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.575 HG12 ' O ' ' B' ' 32' ' ' VAL . 73.6 t -126.29 64.49 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.48 0.753 . . . . 0.0 109.279 178.407 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 5.8 t -106.25 74.48 1.04 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.996 179.566 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -121.54 64.17 0.9 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.779 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -177.83 72.77 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.77 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.62 153.77 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.498 1.123 . . . . 0.0 109.324 -179.522 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 109.298 179.927 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 68.6 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.958 -0.386 . . . . 0.0 109.958 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.0 mt -104.23 59.83 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 179.507 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.8 p -88.06 159.04 18.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.541 1.15 . . . . 0.0 110.384 179.796 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.08 -44.72 96.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.542 1.151 . . . . 0.0 109.307 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 8.8 m-20 -56.24 -41.72 76.18 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 109.292 -178.838 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 7.2 mm100 -58.02 -27.25 63.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.527 1.142 . . . . 0.0 110.325 -178.187 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.422 ' HB ' HD11 ' B' ' 22' ' ' LEU . 39.5 mm -79.46 -30.24 13.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.452 1.095 . . . . 0.0 109.275 -179.621 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.424 HD11 ' HB3' ' B' ' 25' ' ' ALA . 39.3 mm -60.8 -50.94 78.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.319 -178.496 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.42 -18.21 65.23 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 -178.881 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.55 -33.98 60.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 0.0 109.252 -178.921 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.484 HG21 ' CE ' ' B' ' 26' ' ' MET . 23.9 t -81.46 -19.23 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.746 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.96 1.5 56.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 0.0 109.236 178.665 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.38 -23.08 14.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 0.0 109.321 179.623 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 13.7 mtt -92.56 169.18 10.73 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.996 -178.381 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.91 160.11 26.12 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 179.632 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 54.4 t -55.43 -45.94 78.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.357 -179.811 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 5.5 mmt -58.31 -45.74 87.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 111.026 -179.717 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -59.29 -25.76 64.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 109.282 -177.704 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 65.9 t -84.22 -40.26 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.543 1.152 . . . . 0.0 109.27 -178.702 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.9 t -59.34 -38.16 73.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 40.1 mt-10 -69.17 -44.23 72.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.45 1.094 . . . . 0.0 110.277 179.705 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 18.2 tp -54.5 -63.01 1.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 109.271 179.783 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 1.7 mp -52.08 -47.14 43.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.493 1.121 . . . . 0.0 109.254 -178.431 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -55.92 -39.66 71.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.147 . . . . 0.0 110.015 -178.774 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.756 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.2 -65.22 0.72 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.812 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 64.8 mtt -49.18 -40.12 31.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 110.986 -177.597 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -50.32 -46.43 55.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.29 -179.337 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 9.7 tt0 -80.29 -48.42 13.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.542 1.151 . . . . 0.0 110.29 -178.789 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 25.4 tptt -49.55 -66.36 0.41 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.282 -178.131 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.664 ' O ' HG23 ' A' ' 32' ' ' VAL . 78.6 m-85 -73.31 -10.58 59.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.142 . . . . 0.0 110.982 -178.742 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.74 54.77 7.6 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.528 1.143 . . . . 0.0 111.004 179.073 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.664 HG23 ' O ' ' A' ' 30' ' ' PHE . 51.6 t -128.94 69.95 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.476 0.751 . . . . 0.0 109.316 176.366 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 2.3 t -103.02 104.63 14.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.997 178.661 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -106.97 58.93 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.33 -179.42 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 42.78 77.4 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.303 -179.347 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.44 113.88 0.41 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.154 . . . . 0.0 109.289 -179.707 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.926 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 53.8 m . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 110.045 -0.354 . . . . 0.0 110.045 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 8.8 mt -103.71 59.19 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.302 179.565 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 37.7 p -76.88 159.41 30.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.409 179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -45.66 71.38 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.301 179.865 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -61.58 -44.48 96.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 -177.753 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 19.8 mm-40 -55.15 -29.85 58.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 110.288 -178.348 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.552 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 61.9 mt -77.05 -34.64 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -178.015 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.756 HD11 ' HB1' ' A' ' 25' ' ' ALA . 60.1 mt -55.19 -46.81 77.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.525 1.141 . . . . 0.0 109.27 178.73 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 48.6 mt-10 -63.05 -19.2 64.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 110.276 -178.878 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.552 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.19 -43.94 40.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 -179.724 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.4 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 25.2 t -67.99 -17.9 22.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.625 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -93.82 -4.78 49.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 -179.525 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.81 -23.15 17.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 109.302 -178.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.6 mtp -102.4 171.56 7.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 111.005 -179.091 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . 0.405 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -79.49 164.56 23.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 110.014 -179.763 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.594 ' O ' HG23 ' B' ' 20' ' ' VAL . 76.3 t -60.99 -46.29 96.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.287 -179.525 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 13.4 mtt -58.88 -46.28 88.2 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 -179.799 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -59.3 -30.1 68.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 109.299 -179.259 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.405 HG23 ' O ' ' B' ' 15' ' ' SER . 51.3 t -82.85 -28.7 8.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.292 -177.53 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . 0.594 HG23 ' O ' ' B' ' 16' ' ' VAL . 56.0 t -68.22 -38.9 80.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.483 1.114 . . . . 0.0 109.267 179.239 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.9 mt-10 -65.58 -46.42 79.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 110.287 179.279 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.422 HD11 ' HB ' ' A' ' 7' ' ' ILE . 17.2 tp -54.39 -62.42 1.67 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.339 177.829 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 63.2 mt -50.71 -39.45 18.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.35 -178.402 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.4 m -65.78 -38.55 89.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.035 -176.916 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.424 ' HB3' HD11 ' A' ' 8' ' ' ILE . . . -59.48 -54.79 42.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.303 -179.296 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.484 ' CE ' HG21 ' A' ' 11' ' ' VAL . 41.9 mtt -54.78 -47.8 73.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 111.038 179.529 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -46.01 -46.59 16.59 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 0.0 110.33 -178.779 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 27.1 tt0 -80.15 -48.04 13.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 -176.819 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 29.0 tptt -51.75 -64.3 0.86 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.486 1.117 . . . . 0.0 109.319 -178.495 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 87.4 m-85 -73.99 -9.42 58.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 111.0 -178.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.1 57.25 8.11 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.491 1.119 . . . . 0.0 111.007 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.641 HG12 ' O ' ' B' ' 32' ' ' VAL . 21.7 t -139.49 76.08 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.478 0.752 . . . . 0.0 109.33 178.78 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 93.3 p -113.95 72.12 0.77 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.984 178.636 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -150.93 77.57 1.28 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.112 . . . . 0.0 109.316 -179.449 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . 54.65 96.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.734 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.8 132.68 2.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.32 178.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.545 1.153 . . . . 0.0 109.322 -179.927 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 38.4 m . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.048 -0.353 . . . . 0.0 110.048 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.9 mt -101.15 59.05 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.537 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 31.6 p -80.26 159.45 25.88 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.155 . . . . 0.0 110.387 179.78 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.32 -46.25 72.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 179.754 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -58.55 -45.89 87.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.305 -177.808 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 3.1 mm-40 -52.22 -28.58 19.03 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 110.275 -178.734 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 86.3 mt -82.13 -30.08 9.74 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 -178.746 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.418 ' CD1' ' HG3' ' B' ' 26' ' ' MET . 49.6 mm -64.69 -51.05 72.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.56 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -16.96 64.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 0.0 110.324 -178.511 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.72 -37.1 56.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.306 -178.531 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.47 HG21 ' CE ' ' B' ' 26' ' ' MET . 43.5 t -74.07 -26.29 20.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.127 . . . . 0.0 109.257 178.852 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.0 14.88 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.273 179.79 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.53 -27.83 9.66 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 179.766 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -94.26 171.46 8.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 111.017 -179.231 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.557 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -77.73 164.61 25.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.963 -178.508 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 55.8 t -56.93 -44.59 82.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -178.242 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -54.88 -45.55 74.64 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.17 . . . . 0.0 110.977 -179.874 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -63.06 -28.84 70.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.321 -178.796 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.557 HG23 ' O ' ' A' ' 15' ' ' SER . 67.9 t -79.93 -30.04 12.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 109.298 -178.664 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 35.2 t -67.7 -43.07 86.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 109.284 179.039 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 26.7 mt-10 -61.62 -46.86 88.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.642 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.502 HD11 HG21 ' B' ' 7' ' ' ILE . 6.9 tt -54.1 -64.83 0.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.455 1.097 . . . . 0.0 109.317 179.614 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 7.3 mm -46.7 -49.26 6.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.278 -178.589 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.4 m -59.69 -37.0 77.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 110.018 -177.32 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.795 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -59.01 -69.02 0.21 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.106 . . . . 0.0 109.291 -178.008 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 55.9 mtt -50.97 -35.28 32.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 111.05 -178.316 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 15.8 mt-10 -56.0 -44.42 78.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.265 -178.524 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.9 tt0 -82.3 -45.67 14.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.132 . . . . 0.0 110.311 -179.465 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.9 tptt -52.48 -67.54 0.24 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 0.0 109.309 -178.803 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.688 ' O ' HG23 ' A' ' 32' ' ' VAL . 47.1 m-85 -73.31 -5.82 42.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 111.005 -178.468 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 42.68 43.37 5.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.482 1.113 . . . . 0.0 111.024 179.706 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.688 HG23 ' O ' ' A' ' 30' ' ' PHE . 43.9 t -132.57 73.76 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.494 0.761 . . . . 0.0 109.3 178.807 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 95.9 p -112.81 77.4 1.04 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 110.026 -179.624 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -174.51 83.11 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 109.292 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . 41.71 73.3 0.13 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.274 -179.028 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.26 148.29 0.21 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 0.0 109.294 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 -179.822 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 87.1 p . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.016 -0.365 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 13.4 mt -96.28 58.4 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 0.0 109.31 -179.072 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 40.2 p -99.28 158.52 15.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 110.412 179.793 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.11 -43.4 98.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 179.635 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -58.45 -41.51 85.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 109.265 -177.146 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -56.34 -29.27 61.13 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.569 1.168 . . . . 0.0 110.297 -178.726 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.502 HG21 HD11 ' A' ' 22' ' ' LEU . 12.2 mt -81.02 -32.81 12.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.111 . . . . 0.0 109.34 -179.257 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.795 HD11 ' HB1' ' A' ' 25' ' ' ALA . 50.5 mt -59.44 -49.2 84.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.288 -179.593 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.18 -17.8 63.87 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.28 -178.211 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.13 -36.01 59.0 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.598 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 31.7 t -76.45 -17.21 15.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.292 179.869 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -96.73 7.04 47.51 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.272 178.524 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -105.65 -27.71 11.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 0.0 109.34 -178.146 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 23.2 mtt -100.64 170.01 8.65 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 -176.918 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.87 162.99 27.17 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.019 -178.107 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.507 ' O ' HG23 ' B' ' 20' ' ' VAL . 80.2 t -57.25 -46.79 85.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.321 -179.475 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mtt -59.06 -47.48 85.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.542 1.151 . . . . 0.0 110.998 179.822 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.6 t70 -60.55 -31.5 70.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 0.0 109.278 -179.528 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 25.0 t -78.06 -33.56 18.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.29 -177.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . 0.507 HG23 ' O ' ' B' ' 16' ' ' VAL . 24.5 t -60.16 -48.17 89.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 109.255 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 24.6 mt-10 -58.49 -48.9 79.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.299 179.501 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 1.3 tt -55.03 -66.05 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.166 . . . . 0.0 109.347 179.764 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 25.4 mm -50.1 -38.56 14.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.151 . . . . 0.0 109.33 -177.638 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.85 -40.2 96.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 0.0 110.046 -176.025 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -57.13 -57.76 11.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.456 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.47 ' CE ' HG21 ' A' ' 11' ' ' VAL . 42.8 mtt -54.16 -45.52 72.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.113 . . . . 0.0 110.983 178.855 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.2 mt-10 -48.83 -49.1 40.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.534 1.146 . . . . 0.0 110.333 -178.721 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -75.39 -50.61 15.35 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.337 -177.728 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.79 -69.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 109.271 -177.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.431 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.4 m-85 -75.43 -1.72 25.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -177.242 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 48.5 54.97 11.6 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.48 1.113 . . . . 0.0 111.001 179.069 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.528 HG13 ' O ' ' B' ' 32' ' ' VAL . 14.6 p -119.13 61.52 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 0.78 . . . . 0.0 109.316 178.365 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 82.5 p -107.96 72.27 0.84 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 0.0 110.006 -178.814 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -176.95 95.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.117 . . . . 0.0 109.354 -179.712 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -161.63 90.6 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.47 1.106 . . . . 0.0 109.314 -179.924 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 64.53 131.8 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 109.313 -179.114 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.319 179.396 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 79.5 p . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 110.014 -0.365 . . . . 0.0 110.014 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mt -101.18 59.14 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.545 1.153 . . . . 0.0 109.339 179.515 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 21.8 p -74.72 163.05 28.12 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.097 . . . . 0.0 110.398 179.881 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.4 mtmt -62.85 -36.95 84.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 109.256 178.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 59.6 m-20 -58.81 -44.24 90.76 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.325 -178.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -53.86 -29.27 40.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.313 -179.684 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 26.4 mm -79.11 -30.1 14.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 109.346 -177.603 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 47.3 mm -61.15 -47.9 91.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.46 1.1 . . . . 0.0 109.295 179.082 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.9 mt-10 -71.1 -17.32 62.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.308 -179.336 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.47 -31.12 60.14 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.128 . . . . 0.0 109.302 -178.126 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.418 HG21 ' CE ' ' B' ' 26' ' ' MET . 25.0 t -83.89 -26.19 7.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 0.0 109.343 179.816 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.414 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -92.23 13.7 18.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.59 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -109.41 -28.4 8.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.81 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 59.9 mtt -94.42 168.28 10.98 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.103 . . . . 0.0 111.04 -177.783 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.65 160.48 32.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 110.025 -179.489 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 53.2 t -57.72 -44.52 85.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.3 -179.644 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 3.6 mmt -55.88 -45.04 78.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.954 -178.787 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -61.08 -29.71 69.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.55 1.157 . . . . 0.0 109.297 -178.671 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 73.7 t -80.2 -31.51 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -178.12 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 20.8 t -65.3 -53.26 42.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.26 178.035 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.7 mm-40 -56.29 -46.01 79.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 110.309 179.358 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 6.8 tp -54.14 -66.02 0.47 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.323 179.092 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 56.1 mt -46.47 -45.16 6.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 109.318 -178.57 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.2 m -60.4 -38.32 83.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 110.001 -177.455 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.82 -66.88 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.501 1.126 . . . . 0.0 109.3 -178.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.423 ' CE ' HG21 ' B' ' 11' ' ' VAL . 55.8 mtt -48.56 -39.78 24.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 -177.739 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 24.1 mt-10 -52.37 -48.23 65.69 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 0.0 110.326 -179.714 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -78.58 -45.24 22.2 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 110.273 -178.242 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 34.9 tptt -52.4 -68.72 0.15 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.273 -178.743 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 96.1 m-85 -75.32 -0.17 18.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.131 . . . . 0.0 111.021 -178.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.05 53.22 7.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.492 1.12 . . . . 0.0 110.98 178.475 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.647 ' O ' HG13 ' A' ' 32' ' ' VAL . 7.5 p -121.06 63.45 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.535 0.785 . . . . 0.0 109.321 -179.72 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.481 ' O ' ' HB2' ' A' ' 34' ' ' ALA . 37.0 t -149.11 73.95 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.005 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.481 ' HB2' ' O ' ' A' ' 33' ' ' SER . . . 177.32 68.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.48 1.112 . . . . 0.0 109.269 178.883 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -170.85 73.39 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.1 . . . . 0.0 109.246 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -42.05 114.38 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 179.556 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.118 . . . . 0.0 109.289 179.722 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 5.2 m . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.98 -0.378 . . . . 0.0 109.98 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.8 mt -102.03 60.45 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.301 -178.453 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 19.3 p -77.91 159.9 28.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.369 178.546 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -53.83 -46.6 71.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.229 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 29.3 m-20 -60.83 -49.26 78.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.349 -178.151 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 32.4 mm-40 -51.18 -28.21 10.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 0.0 110.285 -177.567 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.8 mt -80.29 -33.9 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -176.28 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 26.2 mm -57.28 -42.92 81.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.261 179.582 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.7 mm-40 -76.36 -18.49 58.87 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.388 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.77 -36.11 59.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.078 . . . . 0.0 109.341 -178.666 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.423 HG21 ' CE ' ' A' ' 26' ' ' MET . 25.2 t -78.63 -22.51 13.08 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 0.0 109.348 179.697 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -89.83 0.16 57.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.552 1.158 . . . . 0.0 109.292 179.238 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.94 -22.75 15.15 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 109.328 -178.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -98.23 169.41 9.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.498 1.124 . . . . 0.0 110.985 -178.494 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.01 161.07 29.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 109.998 -179.502 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 96.0 t -61.4 -46.0 97.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 109.29 179.69 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 19.6 mtt -57.2 -47.33 81.54 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.132 . . . . 0.0 110.997 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -59.73 -31.7 69.87 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.165 . . . . 0.0 109.306 -179.284 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 28.8 t -78.32 -29.21 15.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.12 . . . . 0.0 109.309 -176.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 8.4 t -65.56 -36.84 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.25 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.0 mm-40 -66.66 -51.2 58.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.145 . . . . 0.0 110.316 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 14.5 tp -54.01 -61.34 2.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.109 . . . . 0.0 109.297 177.139 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 41.2 mt -47.72 -39.59 7.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 109.298 -178.892 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.4 m -68.8 -39.35 80.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.021 -176.063 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -58.93 -62.61 1.75 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.247 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' A' ' 11' ' ' VAL . 58.0 mtt -51.55 -43.83 62.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.127 . . . . 0.0 111.005 -179.364 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 12.6 mt-10 -50.08 -44.7 52.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.297 -179.206 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -77.84 -48.47 16.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 -178.3 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 1.4 tpmt? -53.42 -68.52 0.17 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 -178.119 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.414 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 98.1 m-85 -74.99 -0.4 18.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.432 1.082 . . . . 0.0 111.013 -177.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 47.72 48.46 23.41 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.467 1.104 . . . . 0.0 111.038 178.483 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.647 HG13 ' O ' ' B' ' 32' ' ' VAL . 8.9 p -113.91 58.55 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 0.0 109.284 178.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 47.0 p -105.0 66.55 0.76 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 0.0 109.991 -179.233 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -178.75 85.79 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.27 179.848 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -178.03 109.86 0.06 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.124 . . . . 0.0 109.35 -179.653 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.52 105.72 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.294 -179.264 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.567 1.167 . . . . 0.0 109.281 179.887 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 3.7 t . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.4 mt -106.31 61.14 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 179.573 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 25.9 p -91.4 159.81 15.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.384 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 5.6 mtmt -56.66 -46.74 80.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 179.805 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 34.4 m-20 -57.6 -42.84 84.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.321 -178.438 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 9.6 mm-40 -57.29 -29.47 63.92 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.314 -178.371 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.551 ' HB ' HD21 ' B' ' 22' ' ' LEU . 8.5 mm -77.45 -32.45 18.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 109.257 -177.785 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 39.0 mm -57.69 -48.57 83.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 0.0 109.36 179.448 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -72.04 -10.49 59.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.507 1.129 . . . . 0.0 110.248 -178.003 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.48 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -79.15 -38.59 35.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.307 -177.845 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.415 HG11 ' CE ' ' B' ' 26' ' ' MET . 49.6 t -78.09 -27.29 14.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 179.767 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.41 -0.36 45.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.107 . . . . 0.0 109.337 179.622 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.12 -28.92 14.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.279 -179.422 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 49.6 mtt -100.32 169.36 9.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 -177.892 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.532 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.52 162.64 24.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.438 1.086 . . . . 0.0 110.018 -179.449 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 57.8 t -59.59 -45.04 94.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 0.0 109.258 -178.62 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -55.79 -48.93 74.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.982 -178.88 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.2 t70 -63.22 -30.29 71.46 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -178.103 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.532 HG23 ' O ' ' A' ' 15' ' ' SER . 56.0 t -77.28 -34.0 20.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 109.267 -177.365 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.2 t -57.88 -47.13 87.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -60.67 -47.72 84.97 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 110.293 179.545 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 8.3 tt -53.65 -65.02 0.64 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 178.89 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.475 HD13 ' HA ' ' A' ' 23' ' ' ILE . 22.9 mm -51.05 -35.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 -178.142 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -66.1 -37.39 85.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.994 -176.749 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.03 -60.46 3.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.091 . . . . 0.0 109.314 178.768 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.49 ' HE3' HG11 ' B' ' 11' ' ' VAL . 93.6 mtp -50.22 -40.56 47.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.503 1.127 . . . . 0.0 111.028 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -51.16 -54.03 29.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.265 -179.097 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 8.8 tt0 -73.37 -47.64 40.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 110.277 -177.684 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.29 -69.76 0.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.271 -178.099 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 94.5 m-85 -74.75 -0.56 18.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 110.969 -177.812 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 46.07 54.26 8.42 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.488 1.118 . . . . 0.0 111.022 178.513 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.499 ' O ' HG22 ' A' ' 32' ' ' VAL . 7.7 p -114.37 49.38 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.534 0.784 . . . . 0.0 109.277 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 55.8 p -132.95 157.96 43.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.995 179.72 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -116.19 62.01 0.71 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.134 . . . . 0.0 109.254 178.659 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.46 76.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 0.0 109.269 -179.605 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.72 105.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.332 -179.454 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.453 1.095 . . . . 0.0 109.352 -179.755 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 2.1 m . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.983 -0.377 . . . . 0.0 109.983 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 9.1 mt -101.46 58.9 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 38.1 p -77.51 158.48 29.9 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.396 179.658 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 1.9 mtpm? -54.87 -48.11 73.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.316 178.802 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -57.25 -44.74 84.16 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 -178.55 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -52.78 -29.04 25.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 110.3 -177.653 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 50.6 mm -80.19 -31.7 13.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 109.255 -178.236 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 37.7 mm -60.76 -49.82 82.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 1.089 . . . . 0.0 109.337 -179.699 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -74.54 -15.55 60.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 110.263 -177.653 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.96 -40.18 47.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.276 -177.845 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.49 HG11 ' HE3' ' A' ' 26' ' ' MET . 46.2 t -70.66 -29.73 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.291 179.6 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -83.08 3.4 30.65 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 179.893 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.08 -27.06 13.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.295 179.386 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -92.84 169.18 10.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.967 -177.744 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.05 159.84 27.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.974 -179.266 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . 0.421 ' O ' HG23 ' B' ' 20' ' ' VAL . 66.1 t -54.71 -44.24 69.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.328 -179.836 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.01 -47.73 77.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 110.972 -179.286 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -61.38 -27.9 68.85 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 -178.558 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 56.1 t -80.38 -29.82 12.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -177.911 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . 0.421 HG23 ' O ' ' B' ' 16' ' ' VAL . 53.3 t -70.7 -47.66 62.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 178.589 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -57.68 -46.96 83.62 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.566 1.166 . . . . 0.0 110.318 178.374 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.551 HD21 ' HB ' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -56.75 -66.33 0.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.313 179.1 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 56.7 mt -47.62 -36.18 4.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.315 -177.576 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -69.82 -40.38 75.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.567 1.167 . . . . 0.0 110.034 -177.126 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.58 -63.09 1.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 0.0 109.335 -179.016 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.415 ' CE ' HG11 ' A' ' 11' ' ' VAL . 93.1 mtp -49.75 -41.9 45.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 110.976 -177.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -50.58 -45.69 57.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 110.281 -178.833 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -81.73 -48.6 11.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.292 -177.424 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -50.69 -66.06 0.45 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -178.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 78.9 m-85 -74.57 -5.74 44.58 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 111.026 -178.118 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 40.44 45.75 3.42 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.495 1.122 . . . . 0.0 110.984 178.172 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.403 ' O ' HG13 ' B' ' 32' ' ' VAL . 10.8 p -105.36 56.43 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.51 0.771 . . . . 0.0 109.339 -179.523 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 54.4 m -154.98 155.21 33.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 110.033 179.822 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 59.37 76.24 0.36 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.563 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -172.79 78.15 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.093 . . . . 0.0 109.312 -179.638 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -177.06 169.37 2.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 0.0 109.325 -179.774 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 109.314 -179.962 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 16.2 m . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.981 -0.378 . . . . 0.0 109.981 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.4 mm -95.15 57.57 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.866 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 41.4 p -89.28 159.17 17.53 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.447 1.092 . . . . 0.0 110.354 -179.899 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 15.7 mtmt -61.54 -44.63 96.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.325 -178.885 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -57.73 -42.48 83.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 109.312 -178.015 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -57.81 -27.5 63.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 110.296 -177.919 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 50.5 mm -78.84 -30.53 14.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.275 -178.491 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.815 HD11 ' HB1' ' B' ' 25' ' ' ALA . 45.7 mt -59.47 -46.82 92.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 178.811 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 49.3 mt-10 -66.79 -20.42 65.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.321 -178.001 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.33 -34.37 55.28 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 109.31 -179.55 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 42.7 t -80.47 -19.84 11.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -91.04 7.36 40.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.315 179.72 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -103.51 -24.79 13.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.527 1.142 . . . . 0.0 109.328 -179.146 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 24.2 mtt -94.39 168.75 10.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 111.036 -178.487 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.708 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -80.66 163.39 23.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 110.021 -179.662 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 96.2 t -59.81 -43.64 92.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.32 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 26.8 mtm -60.11 -46.81 88.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.486 1.116 . . . . 0.0 110.981 179.592 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 3.3 t0 -60.39 -29.28 68.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 -179.203 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 15' ' ' SER . 94.6 t -77.25 -37.41 25.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.236 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -58.92 -51.36 73.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 178.576 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.0 mm-40 -55.04 -44.21 74.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.289 179.245 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 tm? -56.58 -69.12 0.16 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.408 ' HA ' HD13 ' A' ' 23' ' ' ILE . 28.3 mm -45.69 -43.84 4.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 -178.379 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -59.76 -41.06 90.21 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 109.988 -178.399 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.792 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -60.43 -61.49 2.56 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.268 -179.736 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 92.1 mtp -51.34 -40.53 59.28 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 110.964 -179.125 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -49.51 -47.02 49.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.556 1.16 . . . . 0.0 110.29 -179.605 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -75.71 -50.36 15.57 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 110.34 -179.074 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.95 -66.07 0.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 -178.1 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 78.0 m-85 -73.18 -2.78 23.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.955 -178.538 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.01 52.3 6.92 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.991 178.849 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.604 ' O ' HG13 ' A' ' 32' ' ' VAL . 8.9 p -118.47 61.57 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 0.772 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 34.3 m -110.0 56.94 0.62 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.996 179.473 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -173.35 87.25 0.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.302 -179.021 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.78 75.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 109.273 -179.104 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -40.93 111.13 0.19 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 179.637 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.292 -179.703 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 63.0 p . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.001 -0.37 . . . . 0.0 110.001 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.7 mt -102.29 59.13 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.103 . . . . 0.0 109.333 179.898 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 26.5 p -79.6 159.2 26.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 110.386 179.434 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . 0.42 ' HA ' HD12 ' B' ' 7' ' ' ILE . 0.2 OUTLIER -58.24 -43.83 87.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.454 1.096 . . . . 0.0 109.35 -179.633 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 19.8 m-20 -59.95 -40.62 89.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.122 . . . . 0.0 109.282 -178.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 37.9 mm-40 -63.12 -25.78 68.52 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.291 -178.246 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.42 HD12 ' HA ' ' B' ' 4' ' ' LYS . 72.2 mt -77.01 -31.74 18.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.276 -179.004 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.792 HD11 ' HB1' ' A' ' 25' ' ' ALA . 57.0 mt -61.23 -50.56 79.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 109.286 179.65 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -68.02 -15.84 63.78 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.29 -179.164 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.403 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.15 -42.01 39.52 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.548 1.155 . . . . 0.0 109.328 -178.834 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 34.1 t -74.34 -20.22 17.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.325 -177.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.12 7.82 35.95 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.5 1.125 . . . . 0.0 109.344 179.207 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -101.96 -28.1 12.58 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.32 -178.382 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -97.69 170.28 9.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 1.128 . . . . 0.0 110.991 -178.782 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -78.27 160.42 27.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.115 . . . . 0.0 110.034 -178.903 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 55.7 t -55.49 -45.78 78.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 109.251 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 3.4 mmt -54.39 -46.03 73.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 110.994 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 9.6 t70 -62.04 -31.0 71.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -178.495 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 67.1 t -77.86 -30.25 16.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.264 -178.2 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 24.3 t -69.3 -43.5 81.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.335 178.082 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -64.98 -44.84 88.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.264 178.243 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.64 -64.0 0.97 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.156 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 70.6 mt -48.97 -48.53 16.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 109.315 -178.797 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -56.85 -38.81 73.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 110.011 -177.867 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.815 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.95 -66.64 0.5 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -178.527 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 57.9 mtt -49.68 -42.0 44.46 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 0.0 111.03 -179.385 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 17.1 mt-10 -48.67 -44.65 37.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 110.282 -179.073 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -80.3 -50.84 9.63 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 110.318 -179.304 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 tptp -48.55 -64.77 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.132 . . . . 0.0 109.33 -178.048 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.654 ' O ' HG23 ' B' ' 32' ' ' VAL . 70.9 m-85 -73.12 -12.81 61.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 0.0 110.992 -177.387 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 38.68 39.15 0.79 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.447 1.092 . . . . 0.0 111.013 179.404 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.681 HG12 ' O ' ' B' ' 32' ' ' VAL . 33.2 t -132.33 68.98 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.492 0.76 . . . . 0.0 109.276 179.123 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 46.3 t -140.36 92.41 2.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 110.008 -179.772 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -174.4 66.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 0.0 109.324 179.812 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -173.75 80.12 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.562 1.164 . . . . 0.0 109.352 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -176.76 167.88 2.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.297 -179.532 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.309 179.727 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 27.5 p . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.982 -0.377 . . . . 0.0 109.982 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.1 mt -103.95 60.91 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 179.488 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 37.0 p -79.13 158.36 27.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 110.364 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.488 ' HD3' HD13 ' B' ' 22' ' ' LEU . 17.9 mmtt -59.34 -46.55 88.3 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.272 -179.096 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -56.55 -42.6 78.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 -178.917 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -59.58 -27.33 66.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -177.606 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.413 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 92.9 mt -76.32 -30.5 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.266 -178.868 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 45.6 mm -60.22 -51.06 77.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.549 1.155 . . . . 0.0 109.288 178.185 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.5 mt-10 -64.79 -17.8 64.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.115 . . . . 0.0 110.293 -178.511 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -76.48 -35.9 58.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 109.334 -178.411 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.578 HG21 ' CE ' ' B' ' 26' ' ' MET . 30.3 t -76.33 -23.76 15.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.128 . . . . 0.0 109.314 -178.827 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.43 1.8 54.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 178.354 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.89 -26.96 11.0 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.117 . . . . 0.0 109.298 -179.127 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 55.0 mtt -96.45 169.02 10.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 111.003 -177.917 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.05 160.84 23.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 0.0 109.979 -179.496 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.2 t -55.21 -45.46 77.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.21 -46.07 68.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 111.01 -179.243 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -60.55 -33.57 72.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -178.785 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 84.0 t -77.81 -29.33 15.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 109.308 -177.655 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 13.8 t -67.39 -42.46 87.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.329 -179.872 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.35 -50.73 72.47 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 178.728 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.46 HD11 ' HB ' ' B' ' 7' ' ' ILE . 10.0 tp -53.06 -63.95 0.98 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.534 1.146 . . . . 0.0 109.332 179.47 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.525 HG22 ' OE1' ' A' ' 27' ' ' GLU . 97.4 mt -46.76 -47.95 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -178.587 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 m -58.51 -37.61 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 110.007 -177.479 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.48 -63.66 1.22 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 -178.721 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . 0.418 ' CE ' HG21 ' B' ' 11' ' ' VAL . 49.5 mtt -51.91 -42.63 62.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 111.045 -178.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.525 ' OE1' HG22 ' A' ' 23' ' ' ILE . 10.8 mt-10 -50.46 -46.3 56.63 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 0.0 110.291 -179.556 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -78.75 -46.87 17.94 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.278 -177.425 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.53 -65.42 0.58 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.283 -178.322 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . 0.767 ' O ' HG23 ' A' ' 32' ' ' VAL . 92.4 m-85 -74.4 -3.12 28.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.111 . . . . 0.0 111.002 -179.206 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.95 48.24 14.14 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 178.078 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.767 HG23 ' O ' ' A' ' 30' ' ' PHE . 84.6 t -126.22 65.5 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.785 . . . . 0.0 109.344 177.56 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 5.6 m -82.48 84.65 7.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.015 179.171 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . 45.96 74.42 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.138 . . . . 0.0 109.301 -178.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -164.22 88.6 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 -179.749 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 61.24 159.87 0.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 109.306 -179.839 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.32 -179.87 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 89.6 p . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.991 -0.374 . . . . 0.0 109.991 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 10.2 mt -100.08 59.12 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 0.0 109.348 -179.787 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 42.9 p -85.08 157.07 20.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.409 -179.601 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.51 -45.08 66.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.293 179.424 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -57.33 -44.54 84.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.355 -177.019 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.67 -25.47 62.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 110.298 -177.31 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.46 ' HB ' HD11 ' A' ' 22' ' ' LEU . 23.0 mm -80.33 -29.47 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.266 -178.3 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 27.4 mm -62.68 -49.45 83.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.132 . . . . 0.0 109.319 -179.762 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -70.11 -17.94 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -178.246 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -75.86 -45.98 32.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.121 . . . . 0.0 109.269 -178.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . 0.429 HG12 ' CZ ' ' A' ' 30' ' ' PHE . 14.1 t -67.43 -23.04 29.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 109.304 -178.162 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . 0.407 ' HB2' ' CZ ' ' A' ' 30' ' ' PHE . . . -92.75 -4.96 52.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.472 1.108 . . . . 0.0 109.299 -178.438 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -96.36 -24.96 15.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.335 -178.295 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -102.0 173.23 6.48 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.045 -178.568 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -82.94 159.82 22.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.986 -178.334 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 85.7 t -55.71 -44.1 75.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -52.65 -46.15 67.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.473 1.108 . . . . 0.0 111.02 -178.585 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -63.08 -29.77 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 109.285 -178.688 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 98.0 t -80.2 -29.13 12.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.315 -178.482 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 25.0 t -68.46 -34.08 63.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.093 . . . . 0.0 109.26 179.336 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.73 -46.85 70.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.272 179.167 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.488 HD13 ' HD3' ' A' ' 4' ' ' LYS . 13.6 tp -53.78 -57.33 11.26 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 109.355 177.325 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 51.8 mt -53.41 -40.88 42.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 109.326 -177.773 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.53 -37.4 86.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 109.933 -177.124 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.81 -66.75 0.48 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.305 -178.676 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.578 ' CE ' HG21 ' A' ' 11' ' ' VAL . 46.9 mtt -49.93 -39.68 40.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 0.0 111.015 -178.841 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 10.8 mt-10 -53.62 -46.48 70.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 110.263 -179.003 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -45.07 19.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.321 -177.602 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.27 -69.82 0.11 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.322 -178.266 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.455 ' CZ ' HG12 ' A' ' 11' ' ' VAL . 99.5 m-85 -75.43 -4.79 41.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.99 -177.572 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 56.08 58.84 12.22 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 110.993 179.355 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 79.9 t -128.25 67.39 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 0.759 . . . . 0.0 109.34 178.848 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 42.7 t -101.53 70.21 1.27 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.018 -179.753 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -165.5 84.92 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -166.63 74.52 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.267 -179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -175.51 67.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 -179.142 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.305 -177.612 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 49.1 m . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.016 -0.364 . . . . 0.0 110.016 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.9 mt -105.37 60.87 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.541 1.151 . . . . 0.0 109.275 179.635 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 40.7 p -99.64 160.26 14.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 110.429 -179.66 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.4 mppt? -61.65 -38.47 87.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.273 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -59.04 -43.88 91.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.191 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 56.2 mm-40 -56.62 -26.71 56.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 110.293 -178.294 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.563 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 47.3 mm -78.71 -32.55 16.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 -178.878 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.734 HD11 ' HB1' ' B' ' 25' ' ' ALA . 57.1 mt -59.32 -48.9 85.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 178.14 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 53.0 mt-10 -65.39 -14.05 60.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.563 ' HB3' ' O ' ' A' ' 7' ' ' ILE . . . -75.95 -44.52 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.3 -179.762 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 24.5 t -68.49 -25.51 31.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.276 179.805 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -86.34 5.4 34.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 -179.563 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.25 -29.4 12.84 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.539 1.149 . . . . 0.0 109.358 -179.107 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -98.68 170.62 8.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.456 1.098 . . . . 0.0 111.026 -179.216 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.98 166.76 21.27 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 110.02 -178.199 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 74.1 t -60.9 -46.38 96.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.549 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 31.0 mtt -58.08 -46.74 84.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 0.0 111.049 179.394 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 18.6 t70 -58.84 -34.91 72.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.464 1.102 . . . . 0.0 109.288 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 29.3 t -76.58 -31.17 19.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.298 -176.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 4.4 t -62.67 -40.49 88.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 178.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 56.6 mm-40 -64.21 -49.19 72.97 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.353 179.61 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 16.0 tp -55.28 -63.88 1.02 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 178.099 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.421 HD13 ' HA ' ' A' ' 23' ' ' ILE . 25.3 mm -47.44 -40.55 6.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -178.429 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 3.6 m -66.43 -40.08 89.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.977 -177.007 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.21 -56.17 21.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.277 179.699 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 93.0 mtp -53.44 -46.01 69.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 0.0 111.044 179.419 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 -46.77 -48.61 20.54 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 110.356 -178.809 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 35.0 tt0 -77.93 -46.83 20.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 110.328 -177.337 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 56.0 tptt -52.44 -66.73 0.33 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.294 -178.661 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 93.2 m-85 -74.35 -2.46 25.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 110.961 -178.917 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.22 53.73 6.56 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 178.192 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.49 ' O ' HG22 ' A' ' 32' ' ' VAL . 7.7 p -112.42 56.77 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 109.341 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 31.2 t -132.41 93.51 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.133 . . . . 0.0 110.013 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -161.39 62.36 0.27 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 109.29 179.36 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -175.06 74.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 109.299 179.499 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . 59.28 173.67 0.08 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.307 179.639 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 109.256 179.268 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 32.8 t . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.011 -0.366 . . . . 0.0 110.011 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 11.0 mt -96.82 58.01 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.89 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 22.8 p -74.23 161.1 30.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 0.0 110.425 -179.801 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -61.22 -38.75 87.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.555 1.159 . . . . 0.0 109.303 177.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -57.57 -42.66 83.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.15 . . . . 0.0 109.293 -178.437 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 28.4 mm-40 -57.52 -27.33 62.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.295 -178.512 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 45.1 mm -79.32 -29.3 13.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 0.0 109.291 -178.402 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 44.0 mm -60.7 -48.85 86.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.259 179.189 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 52.6 mt-10 -74.43 -11.34 60.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.568 1.167 . . . . 0.0 110.304 -178.409 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.07 -42.4 38.46 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -178.196 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -71.95 -28.23 29.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.551 1.157 . . . . 0.0 109.333 179.128 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -82.67 4.83 23.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.259 -179.707 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -95.42 -25.42 16.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.538 1.149 . . . . 0.0 109.296 -179.092 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -97.19 170.22 9.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 111.018 -178.88 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -80.04 159.91 26.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.141 . . . . 0.0 110.024 -179.677 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 69.8 t -53.56 -46.53 60.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -178.599 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 32.7 mtt -57.89 -47.01 84.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 -179.745 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -58.73 -34.88 71.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.279 -179.204 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 54.6 t -77.01 -31.53 18.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -177.031 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 6.4 t -64.08 -44.13 97.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.269 179.059 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -60.88 -46.82 89.1 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 110.285 178.924 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . . . . . . . . . 27.4 tp -56.27 -65.59 0.58 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 109.319 179.004 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 26.8 mm -46.25 -42.97 5.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.259 -178.44 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.3 m -63.28 -39.3 94.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 0.0 110.042 -178.405 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.734 ' HB1' HD11 ' A' ' 8' ' ' ILE . . . -60.83 -65.35 0.7 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.287 179.379 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 56.1 mtt -48.53 -41.21 29.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 110.977 -179.005 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 11.1 mt-10 -49.45 -44.21 45.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 110.287 -179.792 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 20.8 tt0 -80.71 -48.25 12.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 110.323 -177.27 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 2.1 tpmt? -53.93 -64.84 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -178.345 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 80.1 m-85 -74.89 -1.78 23.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 111.039 -179.064 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.26 51.64 7.46 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.461 1.101 . . . . 0.0 111.002 179.857 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.479 HG22 ' O ' ' B' ' 32' ' ' VAL . 8.4 p -106.75 49.81 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.511 0.771 . . . . 0.0 109.331 179.749 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 69.1 p -89.87 125.4 35.32 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.458 1.099 . . . . 0.0 110.044 -179.691 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . -134.54 70.82 1.44 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.279 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -160.34 89.37 0.84 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.395 1.059 . . . . 0.0 109.279 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 65.05 137.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.502 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.93 . . . . . . . . 0 0 . 1 stop_ save_