data_2mce_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 2mce _Structure_validation_residue.Date_analyzed 2016-10-08 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 ' 12' ' ' HIS . . . . . . . . . . . . . 1.7 m80 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.59 -0.522 . . . . 0.0 109.59 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -23.86 58.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 59.9 p -74.91 -23.85 58.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -75.05 -27.87 60.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.1 58.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.11 -22.73 58.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 0.0 110.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.4 t -68.8 -30.88 48.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.44 -1.15 89.39 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.484 1.115 . . . . 0.0 111.006 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.05 -23.42 21.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 0.0 109.28 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 3.0 mtp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 111.027 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 32.0 m80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 pttt -71.31 -23.49 61.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 52.2 m -75.01 -23.77 58.27 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 110.406 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 34.5 m-20 -75.04 -27.94 60.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.426 1.078 . . . . 0.0 109.977 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.14 -22.76 57.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.8 t -72.78 -30.77 34.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.48 -1.28 89.32 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.93 -23.58 21.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 0.801 . . . . 0.0 109.351 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.4 mtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.88 -23.62 67.29 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.8 m -75.07 -24.03 58.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 110.41 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -74.85 -27.92 60.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -22.02 58.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.01 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.11 -22.77 58.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.387 1.054 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 6.4 t -74.07 -30.34 27.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.02 -1.04 88.92 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.536 1.147 . . . . 0.0 111.045 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -90.12 -23.66 21.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 0.774 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.036 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 22.5 m80 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.6 -0.519 . . . . 0.0 109.6 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.5 mmpt? -69.03 -23.45 64.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 14.9 m -75.06 -23.84 58.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.354 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 22.4 m-20 -74.91 -28.01 60.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.03 58.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.432 1.083 . . . . 0.0 109.937 -179.92 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.72 57.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 111.038 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 21.7 t -70.14 -30.7 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.588 1.18 . . . . 0.0 109.319 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -82.48 -2.95 90.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -23.77 21.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.507 ' CE1' ' HE2' ' A' ' 13' ' ' LYS . 29.5 p-80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.583 -0.525 . . . . 0.0 109.583 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.507 ' HE2' ' CE1' ' A' ' 12' ' ' HIS . 6.9 mtmm -69.04 -23.54 64.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 100.0 m -74.99 -23.86 58.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -74.86 -27.96 60.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.341 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.07 -22.06 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.971 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.07 -22.87 58.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.937 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.4 t -67.65 -30.88 50.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.31 -1.28 89.47 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.122 . . . . 0.0 110.995 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -23.43 21.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 0.804 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m80 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.63 -0.507 . . . . 0.0 109.63 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -71.12 -23.35 62.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -75.05 -23.72 58.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -74.44 -29.86 61.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 28.2 p -69.08 -25.83 64.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.35 57.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.5 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.25 -1.35 89.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -23.43 21.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 0.799 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 3.5 m80 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.548 -0.538 . . . . 0.0 109.548 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -66.71 -23.83 66.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.8 m -74.95 -23.82 58.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 110.396 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -74.99 -27.85 60.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.7 t -75.08 -21.99 58.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.985 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -22.85 57.93 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.554 1.159 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -67.67 -30.91 50.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.27 -1.2 89.53 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -23.47 21.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.6 mmm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -72.36 -27.62 62.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.404 1.065 . . . . 0.0 109.309 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.1 p -75.24 -24.85 57.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.62 -27.55 62.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.457 1.098 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.6 t -75.0 -21.9 58.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.09 -23.58 57.99 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 37.4 t -73.15 -30.52 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.363 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.58 -1.21 89.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.915 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -23.86 21.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 111.017 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 74.8 m80 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.605 -0.517 . . . . 0.0 109.605 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -74.31 -23.77 59.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.585 1.178 . . . . 0.0 109.339 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 46.9 p -75.04 -23.89 58.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -74.93 -28.03 60.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -75.06 -22.15 58.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.19 -22.35 58.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 0.0 111.01 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.5 t -68.05 -30.37 47.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.99 -1.78 89.66 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.545 1.153 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.13 -23.67 21.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 0.774 . . . . 0.0 109.254 -179.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.2 mtm . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.963 -179.976 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 16.0 p-80 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.39 -23.04 62.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.1 t -75.03 -24.57 58.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 31.8 m-20 -74.95 -27.99 60.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.083 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.3 m -75.08 -21.68 58.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.3 -23.22 57.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.586 1.179 . . . . 0.0 110.974 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 12.0 t -67.89 -30.49 48.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.88 -0.96 89.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -90.06 -23.38 21.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.546 -0.538 . . . . 0.0 109.546 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.4 pttt -65.25 -23.83 67.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.9 p -75.03 -24.2 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.391 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 -74.92 -28.09 60.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -22.0 58.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.995 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.68 57.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.5 t -66.58 -30.23 49.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.334 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.76 -1.17 89.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.439 1.087 . . . . 0.0 110.974 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -23.76 21.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 0.813 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 6.7 tpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 111.04 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.4 m80 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.538 -0.542 . . . . 0.0 109.538 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -23.57 62.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.359 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 28.2 m -75.04 -23.97 58.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.402 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 37.0 m-20 -75.05 -27.93 60.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 t -75.03 -22.04 58.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -75.02 -23.01 58.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 15.5 t -65.59 -30.55 50.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.374 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.92 -1.68 89.75 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.446 1.091 . . . . 0.0 111.043 179.912 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.03 -23.74 21.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.0 tmm? . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 0.0 111.034 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.54 ' CE1' ' HG2' ' A' ' 13' ' ' LYS . 16.8 p-80 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.626 -0.509 . . . . 0.0 109.626 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.54 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 15.6 mmmt -72.63 -23.49 60.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.374 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 55.1 m -74.94 -23.91 58.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 110.44 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -27.86 60.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -21.8 58.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 -23.05 57.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.947 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.7 t -74.01 -30.21 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.04 -1.14 88.82 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.5 mt -90.08 -23.55 21.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 16.5 mttt -75.06 -22.88 58.08 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 5.6 m -75.06 -24.53 58.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.463 1.102 . . . . 0.0 110.361 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -75.06 -27.87 60.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.5 t -75.0 -22.07 58.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.051 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.95 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.7 t -67.71 -30.5 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.53 -1.26 89.28 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.95 -23.67 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 tmm? . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.988 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 18.1 m80 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.654 -0.498 . . . . 0.0 109.654 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.03 -23.54 60.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.3 m -75.09 -23.73 58.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -75.02 -27.9 60.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 0.0 109.35 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.26 -22.69 57.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.4 t -70.15 -30.42 43.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.99 -0.97 88.97 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -89.95 -23.72 21.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 0.795 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.038 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 11.7 p-80 . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -60.75 -23.35 64.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.7 t -75.06 -24.08 58.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.399 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.4 m-20 -75.01 -28.01 60.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.358 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.4 t -75.04 -21.79 58.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.11 -23.21 57.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.0 t -71.31 -30.25 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.07 -1.0 88.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.449 1.093 . . . . 0.0 110.905 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.04 -23.85 21.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 0.758 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 69.5 m80 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -23.52 62.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.6 m -75.03 -23.8 58.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.423 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 42.5 m-20 -74.96 -28.03 60.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.3 t -75.01 -22.04 58.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -75.13 -22.71 57.98 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.9 t -68.56 -30.31 46.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.12 -1.82 89.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.99 -23.69 21.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 0.781 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.98 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 23.7 m80 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.623 -0.51 . . . . 0.0 109.623 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.39 -23.44 58.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.0 m -75.01 -23.55 58.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.595 1.185 . . . . 0.0 110.444 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.75 -29.67 61.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.372 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.1 p -69.29 -25.77 64.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.4 57.7 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.118 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.18 -30.92 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.26 -1.28 89.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.1 tp -90.0 -23.41 21.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.536 0.786 . . . . 0.0 109.334 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.0 m80 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -71.12 -23.56 62.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 33.6 m -74.95 -23.84 58.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.461 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.03 -27.83 60.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.56 1.162 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.01 58.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.047 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -22.83 57.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.6 t -67.69 -30.24 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.14 -1.73 89.52 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.484 1.115 . . . . 0.0 110.98 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -90.05 -23.73 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 0.753 . . . . 0.0 109.298 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.5 mmt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 110.947 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.558 ' CD2' ' HG2' ' A' ' 13' ' ' LYS . 1.3 p-80 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.651 -0.5 . . . . 0.0 109.651 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . 0.558 ' HG2' ' CD2' ' A' ' 12' ' ' HIS . 7.2 mmmt -58.99 -22.42 60.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 t -75.05 -25.14 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.434 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 85.8 m-20 -75.02 -27.95 60.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -21.97 58.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' PHE . . . . . 0.414 ' HA ' ' CD1' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.12 -22.94 57.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.7 t -68.72 -30.83 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.359 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.33 -1.21 89.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.457 1.098 . . . . 0.0 110.971 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . 0.414 ' CD1' ' HA ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -90.09 -23.52 21.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.251 -179.943 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 111.022 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.427 ' HB2' ' CB ' ' A' ' 4' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -89.99 -41.47 11.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.86 -1.71 55.68 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.427 ' CB ' ' HB2' ' A' ' 1' ' ' ASP . 5.5 t60 -74.8 -21.97 59.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 0.792 . . . . 0.0 109.595 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.23 -17.48 64.65 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 -71.44 -21.32 61.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 0.74 . . . . 0.0 110.324 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 3.4 tt -83.23 -19.43 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -78.68 -19.83 51.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.99 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -65.69 -21.2 66.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.5 tptm -70.16 -22.11 63.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -84.6 -5.76 59.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -85.0 -12.76 52.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.59 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -23.86 58.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 59.9 p -74.91 -23.85 58.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -75.05 -27.87 60.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.1 58.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.11 -22.73 58.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 0.0 110.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.4 t -68.8 -30.88 48.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.44 -1.15 89.39 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.484 1.115 . . . . 0.0 111.006 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.05 -23.42 21.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 0.0 109.28 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 3.0 mtp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 111.027 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.543 ' OD2' ' CG ' ' A' ' 4' ' ' HIS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.12 -37.25 66.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.57 -0.5 54.49 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.516 1.135 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.543 ' CG ' ' OD2' ' A' ' 1' ' ' ASP . 3.0 t-160 -64.93 -13.61 57.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 0.772 . . . . 0.0 109.592 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.97 -14.66 69.08 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -63.95 -17.6 63.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -16.91 21.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . 0.42 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 15.4 m -72.78 -14.63 61.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 77.9 t60 -82.66 -13.53 56.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.586 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.49 -17.31 64.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.42 ' NH1' ' O ' ' A' ' 8' ' ' SER . 30.4 ptt-85 -66.26 -12.31 55.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.345 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 32.0 m80 -70.61 -22.6 62.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.618 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 pttt -71.31 -23.49 61.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 52.2 m -75.01 -23.77 58.27 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 110.406 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 34.5 m-20 -75.04 -27.94 60.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.426 1.078 . . . . 0.0 109.977 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.14 -22.76 57.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.8 t -72.78 -30.77 34.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.48 -1.28 89.32 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.93 -23.58 21.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 0.801 . . . . 0.0 109.351 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.4 mtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.09 -7.04 54.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.33 -0.41 45.86 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 0.0 110.905 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.25 -20.99 65.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -72.08 -15.69 76.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.54 -18.85 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm -83.91 -20.93 8.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.7 m -69.67 -16.69 63.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.433 ' HA ' ' CE1' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -66.07 -22.72 66.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.086 . . . . 0.0 109.579 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.56 -17.04 63.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.38 0.78 24.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.433 ' CE1' ' HA ' ' A' ' 9' ' ' HIS . 1.0 OUTLIER -65.23 -20.5 66.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 109.632 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.88 -23.62 67.29 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.8 m -75.07 -24.03 58.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 110.41 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -74.85 -27.92 60.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -22.02 58.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.01 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.11 -22.77 58.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.387 1.054 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 6.4 t -74.07 -30.34 27.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.02 -1.04 88.92 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.536 1.147 . . . . 0.0 111.045 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -90.12 -23.66 21.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 0.774 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.036 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.522 ' CB ' ' CG ' ' A' ' 4' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -87.85 -42.08 12.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.41 -0.26 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.603 1.189 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.522 ' CG ' ' CB ' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -65.05 -15.76 62.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.606 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.03 -15.33 81.46 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 41.0 mt-30 -69.06 -16.5 63.71 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.578 0.81 . . . . 0.0 110.34 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.415 ' CG2' ' HD3' ' A' ' 10' ' ' LYS . 8.6 mt -79.25 -21.38 12.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.589 1.181 . . . . 0.0 109.354 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 9.3 p -68.26 -14.02 62.68 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.413 1.071 . . . . 0.0 110.019 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 19.0 m-70 -85.3 -6.69 59.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.604 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.415 ' HD3' ' CG2' ' A' ' 7' ' ' ILE . 17.6 pttm -65.05 -15.76 62.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.544 1.152 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -64.98 -11.28 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 22.5 m80 -74.91 -22.75 58.43 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.411 1.069 . . . . 0.0 109.6 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.5 mmpt? -69.03 -23.45 64.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 14.9 m -75.06 -23.84 58.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.354 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 22.4 m-20 -74.91 -28.01 60.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.03 58.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.432 1.083 . . . . 0.0 109.937 -179.92 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.72 57.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 111.038 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 21.7 t -70.14 -30.7 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.588 1.18 . . . . 0.0 109.319 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -82.48 -2.95 90.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -23.77 21.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.45 ' CB ' ' HB3' ' A' ' 4' ' ' HIS . 17.2 m-20 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -87.18 -40.41 14.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.77 -0.48 55.3 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.15 . . . . 0.0 111.096 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.49 ' C ' ' CD2' ' A' ' 4' ' ' HIS . 0.0 OUTLIER -64.98 -22.96 67.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.522 0.778 . . . . 0.0 109.646 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.84 -15.58 67.39 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.61 -20.82 59.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 0.787 . . . . 0.0 110.24 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.6 pp -64.93 -22.74 32.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.36 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.1 t -79.56 -19.71 48.77 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.596 1.185 . . . . 0.0 110.01 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.448 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -69.72 -17.34 63.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.609 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.29 -16.97 41.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.65 3.23 19.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.507 ' CE1' ' HE2' ' A' ' 13' ' ' LYS . 29.5 p-80 -65.0 -26.93 68.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.583 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.507 ' HE2' ' CE1' ' A' ' 12' ' ' HIS . 6.9 mtmm -69.04 -23.54 64.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 100.0 m -74.99 -23.86 58.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -74.86 -27.96 60.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.341 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.07 -22.06 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.971 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.07 -22.87 58.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.937 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.4 t -67.65 -30.88 50.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.31 -1.28 89.47 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.122 . . . . 0.0 110.995 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -23.43 21.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 0.804 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.09 -35.69 74.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.12 -0.8 54.43 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.374 1.046 . . . . 0.0 111.018 179.867 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.484 ' CE1' HG22 ' A' ' 7' ' ' ILE . 64.5 t-80 -65.01 -20.6 66.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 0.0 109.614 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.43 -15.96 62.18 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.529 1.143 . . . . 0.0 111.066 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 34.8 mt-30 -74.75 -12.93 60.53 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 0.734 . . . . 0.0 110.279 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.484 HG22 ' CE1' ' A' ' 4' ' ' HIS . 1.4 tt -70.15 -20.54 23.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -66.21 -17.62 64.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.987 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.58 -19.03 60.99 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.519 1.137 . . . . 0.0 109.577 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.74 -23.03 62.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.27 -20.26 66.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -69.5 -19.52 63.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.588 1.18 . . . . 0.0 109.63 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -71.12 -23.35 62.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -75.05 -23.72 58.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -74.44 -29.86 61.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 28.2 p -69.08 -25.83 64.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.35 57.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.5 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.25 -1.35 89.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -23.43 21.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 0.799 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.08 -32.62 16.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.91 1.41 54.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.436 ' C ' ' ND1' ' A' ' 4' ' ' HIS . 0.0 OUTLIER -65.07 -17.22 64.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 0.759 . . . . 0.0 109.612 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.24 -15.24 78.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.595 ' O ' ' CE1' ' A' ' 9' ' ' HIS . 74.9 mm-40 -73.89 -23.23 59.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 0.775 . . . . 0.0 110.272 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 60.2 mt -74.61 -7.52 10.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 109.342 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -85.14 -25.72 27.3 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.41 1.069 . . . . 0.0 109.975 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.595 ' CE1' ' O ' ' A' ' 6' ' ' GLN . 1.3 p-80 -70.79 -12.55 61.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.613 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.2 mtpt -72.54 -16.14 61.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.135 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.95 -13.09 56.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 110.278 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 3.5 m80 -78.35 -20.75 50.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 109.548 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -66.71 -23.83 66.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.8 m -74.95 -23.82 58.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 110.396 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -74.99 -27.85 60.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.7 t -75.08 -21.99 58.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.985 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -22.85 57.93 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.554 1.159 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -67.67 -30.91 50.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.27 -1.2 89.53 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -23.47 21.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.6 mmm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.429 ' CB ' ' HB2' ' A' ' 4' ' ' HIS . 13.0 m-20 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.02 -39.0 13.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.72 -1.54 54.23 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.431 1.082 . . . . 0.0 110.996 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.429 ' HB2' ' CB ' ' A' ' 1' ' ' ASP . 4.0 t-160 -65.22 -21.08 66.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 109.585 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.98 -17.51 79.43 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.458 1.099 . . . . 0.0 110.955 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.3 mm-40 -74.7 -22.81 58.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.76 . . . . 0.0 110.325 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 19.9 mm -67.94 -22.55 28.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -9.52 58.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.011 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.451 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 49.0 t60 -85.12 -7.78 58.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.431 ' O ' ' CG ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -85.1 -16.65 39.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.2 -9.65 58.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.451 ' ND1' ' O ' ' A' ' 9' ' ' HIS . 1.5 p-80 -75.61 -34.31 60.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 0.0 109.632 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.431 ' CG ' ' O ' ' A' ' 10' ' ' LYS . 2.9 ptpt -72.36 -27.62 62.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.404 1.065 . . . . 0.0 109.309 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.1 p -75.24 -24.85 57.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.62 -27.55 62.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.457 1.098 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.6 t -75.0 -21.9 58.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.09 -23.58 57.99 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 37.4 t -73.15 -30.52 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.363 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.58 -1.21 89.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.915 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -23.86 21.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 111.017 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -78.82 -44.08 23.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.426 ' O ' ' CG ' ' A' ' 6' ' ' GLN . . . -73.91 -0.91 57.79 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -85.01 -4.06 59.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 0.782 . . . . 0.0 109.546 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.0 -18.91 60.21 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.469 1.105 . . . . 0.0 110.975 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.426 ' CG ' ' O ' ' A' ' 3' ' ' GLY . 3.3 pp0? -56.4 -25.96 51.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 0.743 . . . . 0.0 110.267 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -79.21 -18.9 12.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.2 m -84.96 9.34 14.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 15.9 m170 -84.72 -12.95 52.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.569 1.168 . . . . 0.0 109.568 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.12 -21.26 66.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.546 ' HD2' ' CE1' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -71.42 -18.06 62.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 110.326 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.546 ' CE1' ' HD2' ' A' ' 11' ' ' ARG . 74.8 m80 -84.89 -11.55 55.36 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.53 1.144 . . . . 0.0 109.605 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -74.31 -23.77 59.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.585 1.178 . . . . 0.0 109.339 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 46.9 p -75.04 -23.89 58.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -74.93 -28.03 60.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -75.06 -22.15 58.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.19 -22.35 58.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 0.0 111.01 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.5 t -68.05 -30.37 47.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.99 -1.78 89.66 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.545 1.153 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.13 -23.67 21.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 0.774 . . . . 0.0 109.254 -179.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.2 mtm . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.963 -179.976 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.12 -7.09 54.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.57 1.169 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.53 -0.1 45.65 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.4 1.062 . . . . 0.0 111.032 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -67.19 -17.81 64.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 0.0 109.575 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.06 -17.16 80.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.124 . . . . 0.0 111.061 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -64.4 -19.01 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.508 0.769 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.1 tt -67.76 -21.99 27.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 30.3 m -67.13 -19.37 65.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.951 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.418 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 23.5 t-80 -67.71 -15.58 63.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.623 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.42 -17.42 61.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -79.27 2.1 22.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.309 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.418 ' ND1' ' O ' ' A' ' 9' ' ' HIS . 16.0 p-80 -64.98 -26.96 68.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.602 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.39 -23.04 62.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.1 t -75.03 -24.57 58.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 31.8 m-20 -74.95 -27.99 60.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.083 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.3 m -75.08 -21.68 58.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.3 -23.22 57.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.586 1.179 . . . . 0.0 110.974 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 12.0 t -67.89 -30.49 48.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.88 -0.96 89.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -90.06 -23.38 21.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.16 -6.81 54.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.69 -0.11 47.02 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -14.99 57.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.595 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -81.41 -17.51 71.08 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -61.55 -19.52 62.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 0.0 110.343 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.0 mt -80.65 -16.1 12.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.74 9.04 15.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.971 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.55 -20.26 61.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.578 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -78.09 -20.4 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.4 mpt_? -81.47 5.37 17.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -85.05 -13.94 48.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.4 pttt -65.25 -23.83 67.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.9 p -75.03 -24.2 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.391 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 -74.92 -28.09 60.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -22.0 58.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.995 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.68 57.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.5 t -66.58 -30.23 49.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.334 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.76 -1.17 89.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.439 1.087 . . . . 0.0 110.974 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -23.76 21.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 0.813 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 6.7 tpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 111.04 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.09 -6.93 54.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.15 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.69 -0.05 46.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 -77.22 -21.62 53.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 0.768 . . . . 0.0 109.617 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -74.26 -17.63 79.68 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -64.79 -17.65 64.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 0.779 . . . . 0.0 110.261 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 3.4 tt -67.08 -17.17 22.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.568 1.168 . . . . 0.0 109.316 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -77.61 -21.0 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.986 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 11.9 t-160 -77.01 -13.39 59.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -66.64 -17.67 64.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.9 ptt-85 -65.16 -12.61 52.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -70.18 -14.92 62.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 109.538 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -23.57 62.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.359 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 28.2 m -75.04 -23.97 58.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.402 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 37.0 m-20 -75.05 -27.93 60.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 t -75.03 -22.04 58.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -75.02 -23.01 58.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 15.5 t -65.59 -30.55 50.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.374 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.92 -1.68 89.75 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.446 1.091 . . . . 0.0 111.043 179.912 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.03 -23.74 21.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.0 tmm? . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 0.0 111.034 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.92 55.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.58 -0.14 46.3 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -79.33 -16.48 56.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.573 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.0 -17.87 62.24 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.437 1.085 . . . . 0.0 111.078 179.91 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -23.62 64.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 0.773 . . . . 0.0 110.266 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.3 pt -67.85 -22.16 27.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -83.84 -15.69 47.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.579 1.175 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.449 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 37.8 t60 -73.31 -21.83 60.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.581 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.81 -15.38 61.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 40.7 mmt-85 -73.71 -3.73 30.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.54 ' CE1' ' HG2' ' A' ' 13' ' ' LYS . 16.8 p-80 -64.88 -26.98 68.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.54 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 15.6 mmmt -72.63 -23.49 60.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.374 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 55.1 m -74.94 -23.91 58.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 110.44 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -27.86 60.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -21.8 58.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 -23.05 57.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.947 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.7 t -74.01 -30.21 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.04 -1.14 88.82 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.5 mt -90.08 -23.55 21.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 0.0 109.28 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.07 -6.91 54.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.443 1.089 . . . . 0.0 109.264 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.73 0.14 45.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 4.0 p80 -66.61 -23.06 66.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 0.754 . . . . 0.0 109.524 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.93 -17.32 79.34 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.507 1.129 . . . . 0.0 111.002 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.45 ' O ' ' ND1' ' A' ' 9' ' ' HIS . 27.4 mm100 -74.16 -19.26 60.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.578 0.81 . . . . 0.0 110.271 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 48.9 mm -64.88 -13.99 15.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.418 1.074 . . . . 0.0 109.397 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.02 -23.35 28.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.013 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.45 ' ND1' ' O ' ' A' ' 6' ' ' GLN . 0.6 OUTLIER -83.38 -15.91 48.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.612 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.414 ' HA ' ' NE2' ' A' ' 12' ' ' HIS . 79.3 mttt -81.48 -11.12 59.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 ptt-85 -65.67 -10.6 37.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.366 1.041 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.439 ' CG ' ' O ' ' A' ' 9' ' ' HIS . 0.5 OUTLIER -66.41 -12.92 59.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.123 . . . . 0.0 109.61 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 16.5 mttt -75.06 -22.88 58.08 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 5.6 m -75.06 -24.53 58.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.463 1.102 . . . . 0.0 110.361 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -75.06 -27.87 60.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.5 t -75.0 -22.07 58.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.051 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.95 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.7 t -67.71 -30.5 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.53 -1.26 89.28 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.95 -23.67 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 tmm? . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.988 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.1 -6.93 54.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.38 -0.33 45.81 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.411 ' O ' ' CG1' ' A' ' 7' ' ' ILE . 1.1 p80 -70.62 -23.27 62.52 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.549 0.793 . . . . 0.0 109.612 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.13 -8.91 81.19 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.422 1.076 . . . . 0.0 110.916 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.441 ' O ' ' ND1' ' A' ' 9' ' ' HIS . 2.1 mp0 -74.79 -16.65 60.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 0.783 . . . . 0.0 110.322 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.411 ' CG1' ' O ' ' A' ' 4' ' ' HIS . 2.5 pp -65.01 -19.56 25.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.23 -21.95 61.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.981 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.441 ' ND1' ' O ' ' A' ' 6' ' ' GLN . 0.0 OUTLIER -77.88 -20.26 53.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.563 -179.956 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.98 -19.05 65.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 43.3 mtt85 -74.8 -8.83 57.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 18.1 m80 -69.79 -19.82 63.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.03 -23.54 60.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.3 m -75.09 -23.73 58.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -75.02 -27.9 60.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 0.0 109.35 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.26 -22.69 57.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.4 t -70.15 -30.42 43.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.99 -0.97 88.97 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -89.95 -23.72 21.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 0.795 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.038 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.16 -7.09 54.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.258 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.71 0.07 46.09 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.418 1.074 . . . . 0.0 110.991 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -68.89 -20.82 64.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 0.753 . . . . 0.0 109.548 -179.925 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -80.73 -16.94 74.15 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -73.59 -17.85 61.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 110.324 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.2 tt -74.66 -16.97 16.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.1 t -71.43 -10.74 60.24 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.544 1.152 . . . . 0.0 110.017 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -84.95 -0.33 53.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 0.0 109.593 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 10.3 pttp -85.12 -7.96 58.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.445 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -68.52 -7.85 36.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.347 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.418 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 11.7 p-80 -64.84 -27.55 68.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.602 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -60.75 -23.35 64.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.439 ' CG2' ' O ' ' A' ' 11' ' ' ARG . 2.7 t -75.06 -24.08 58.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.399 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.4 m-20 -75.01 -28.01 60.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.358 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.4 t -75.04 -21.79 58.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.11 -23.21 57.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.0 t -71.31 -30.25 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.07 -1.0 88.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.449 1.093 . . . . 0.0 110.905 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.04 -23.85 21.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 0.758 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.2 -7.79 39.79 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 1.131 . . . . 0.0 109.242 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.69 0.07 52.22 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 5.6 p-80 -67.04 -17.88 65.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 0.749 . . . . 0.0 109.586 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -83.49 -15.52 70.99 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.501 1.125 . . . . 0.0 111.093 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.59 -21.27 62.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.253 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 56.4 mt -68.87 -23.14 27.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.451 1.095 . . . . 0.0 109.347 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 t -84.36 -16.8 41.55 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.438 1.086 . . . . 0.0 110.053 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 10.0 m170 -81.94 -14.28 56.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.661 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 9.2 pttt -65.49 -19.14 65.8 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.347 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.45 -19.97 66.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.617 1.198 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 69.5 m80 -84.47 -23.16 30.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.64 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -23.52 62.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.6 m -75.03 -23.8 58.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.423 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 42.5 m-20 -74.96 -28.03 60.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.3 t -75.01 -22.04 58.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -75.13 -22.71 57.98 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.9 t -68.56 -30.31 46.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.12 -1.82 89.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.99 -23.69 21.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 0.781 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.98 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.93 55.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.56 1.163 . . . . 0.0 109.331 179.939 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.68 -0.0 46.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.434 1.084 . . . . 0.0 111.022 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 4.5 t-80 -66.22 -11.32 49.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 0.764 . . . . 0.0 109.606 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.64 -19.97 57.17 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.13 . . . . 0.0 110.997 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -54.96 -30.23 58.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 0.761 . . . . 0.0 110.262 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -85.39 -27.94 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.93 -19.36 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.498 ' HA ' ' CE1' ' A' ' 12' ' ' HIS . 6.9 t-80 -71.72 -19.81 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.595 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 6.1 mmtt -82.53 -21.46 35.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -7.12 43.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.498 ' CE1' ' HA ' ' A' ' 9' ' ' HIS . 23.7 m80 -65.39 -14.44 60.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.623 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.39 -23.44 58.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.0 m -75.01 -23.55 58.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.595 1.185 . . . . 0.0 110.444 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.75 -29.67 61.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.372 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.1 p -69.29 -25.77 64.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.4 57.7 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.118 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.18 -30.92 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.26 -1.28 89.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.1 tp -90.0 -23.41 21.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.536 0.786 . . . . 0.0 109.334 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.41 ' O ' ' ND1' ' A' ' 4' ' ' HIS . 9.8 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.412 ' HA ' ' NE2' ' A' ' 4' ' ' HIS . . . -69.21 -7.78 39.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.59 -0.01 52.08 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.496 1.122 . . . . 0.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.412 ' NE2' ' HA ' ' A' ' 2' ' ' ALA . 0.3 OUTLIER -65.02 -15.68 62.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 0.786 . . . . 0.0 109.567 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -80.93 -16.22 75.49 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.413 1.071 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 75.7 mm-40 -72.23 -22.75 61.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 0.756 . . . . 0.0 110.273 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.8 mm -66.93 -22.56 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.306 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.49 -21.47 64.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.967 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -67.61 -20.18 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -69.81 -21.92 63.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.216 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 34.4 mmt-85 -71.12 -22.27 62.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.395 1.059 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.0 m80 -68.79 -23.15 64.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.64 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -71.12 -23.56 62.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 33.6 m -74.95 -23.84 58.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.461 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.03 -27.83 60.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.56 1.162 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.01 58.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.047 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -22.83 57.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.6 t -67.69 -30.24 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.14 -1.73 89.52 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.484 1.115 . . . . 0.0 110.98 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -90.05 -23.73 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 0.753 . . . . 0.0 109.298 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.5 mmt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 110.947 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.22 -7.8 39.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.58 0.03 51.81 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.535 1.147 . . . . 0.0 111.006 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -84.6 -21.04 30.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.585 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.9 -16.52 65.2 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.69 -23.39 67.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 0.736 . . . . 0.0 110.312 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -65.02 -22.61 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.321 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.97 -22.14 29.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.982 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . 0.499 ' O ' ' CG ' ' A' ' 12' ' ' HIS . 2.3 m80 -76.98 -20.9 55.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.564 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LYS . . . . . 0.421 ' C ' ' CD ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -66.19 -11.29 48.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.277 -179.948 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -85.01 -25.3 27.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.558 ' CD2' ' HG2' ' A' ' 13' ' ' LYS . 1.3 p-80 -72.52 -26.56 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.651 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.558 ' HG2' ' CD2' ' A' ' 12' ' ' HIS . 7.2 mmmt -58.99 -22.42 60.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 t -75.05 -25.14 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.434 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 85.8 m-20 -75.02 -27.95 60.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -21.97 58.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' PHE . . . . . 0.414 ' HA ' ' CD1' ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.12 -22.94 57.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.7 t -68.72 -30.83 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.359 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.33 -1.21 89.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.457 1.098 . . . . 0.0 110.971 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . 0.414 ' CD1' ' HA ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -90.09 -23.52 21.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.251 -179.943 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 111.022 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.7 m80 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.59 -0.522 . . . . 0.0 109.59 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -23.86 58.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 59.9 p -74.91 -23.85 58.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -75.05 -27.87 60.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.1 58.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.11 -22.73 58.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 0.0 110.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.4 t -68.8 -30.88 48.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.44 -1.15 89.39 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.484 1.115 . . . . 0.0 111.006 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.05 -23.42 21.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 0.0 109.28 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 3.0 mtp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 111.027 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 32.0 m80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 pttt -71.31 -23.49 61.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 52.2 m -75.01 -23.77 58.27 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 110.406 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 34.5 m-20 -75.04 -27.94 60.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.426 1.078 . . . . 0.0 109.977 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.14 -22.76 57.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.8 t -72.78 -30.77 34.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.48 -1.28 89.32 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.93 -23.58 21.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 0.801 . . . . 0.0 109.351 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.4 mtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.88 -23.62 67.29 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.8 m -75.07 -24.03 58.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 110.41 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -74.85 -27.92 60.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -22.02 58.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.01 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.11 -22.77 58.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.387 1.054 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 6.4 t -74.07 -30.34 27.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.02 -1.04 88.92 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.536 1.147 . . . . 0.0 111.045 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -90.12 -23.66 21.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 0.774 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.036 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 22.5 m80 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.6 -0.519 . . . . 0.0 109.6 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.5 mmpt? -69.03 -23.45 64.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 14.9 m -75.06 -23.84 58.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.354 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 22.4 m-20 -74.91 -28.01 60.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.03 58.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.432 1.083 . . . . 0.0 109.937 -179.92 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.72 57.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 111.038 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 21.7 t -70.14 -30.7 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.588 1.18 . . . . 0.0 109.319 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -82.48 -2.95 90.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -23.77 21.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 6.6 p80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.583 -0.525 . . . . 0.0 109.583 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.9 mtmm -69.04 -23.54 64.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 100.0 m -74.99 -23.86 58.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -74.86 -27.96 60.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.341 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.07 -22.06 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.971 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.07 -22.87 58.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.937 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.4 t -67.65 -30.88 50.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.31 -1.28 89.47 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.122 . . . . 0.0 110.995 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -23.43 21.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 0.804 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m80 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.63 -0.507 . . . . 0.0 109.63 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -71.12 -23.35 62.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -75.05 -23.72 58.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -74.44 -29.86 61.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 28.2 p -69.08 -25.83 64.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.35 57.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.5 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.25 -1.35 89.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -23.43 21.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 0.799 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 3.5 m80 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.548 -0.538 . . . . 0.0 109.548 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -66.71 -23.83 66.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.8 m -74.95 -23.82 58.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 110.396 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -74.99 -27.85 60.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.7 t -75.08 -21.99 58.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.985 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -22.85 57.93 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.554 1.159 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -67.67 -30.91 50.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.27 -1.2 89.53 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -23.47 21.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.6 mmm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -72.36 -27.62 62.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.404 1.065 . . . . 0.0 109.309 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.1 p -75.24 -24.85 57.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.62 -27.55 62.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.457 1.098 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.6 t -75.0 -21.9 58.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.09 -23.58 57.99 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 37.4 t -73.15 -30.52 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.363 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.58 -1.21 89.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.915 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -23.86 21.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 111.017 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 74.8 m80 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.605 -0.517 . . . . 0.0 109.605 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -74.31 -23.77 59.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.585 1.178 . . . . 0.0 109.339 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 46.9 p -75.04 -23.89 58.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -74.93 -28.03 60.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -75.06 -22.15 58.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.19 -22.35 58.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 0.0 111.01 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.5 t -68.05 -30.37 47.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.99 -1.78 89.66 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.545 1.153 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.13 -23.67 21.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 0.774 . . . . 0.0 109.254 -179.923 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.2 mtm . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.963 -179.976 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 16.0 p-80 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.39 -23.04 62.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.1 t -75.03 -24.57 58.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 31.8 m-20 -74.95 -27.99 60.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.083 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.3 m -75.08 -21.68 58.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.3 -23.22 57.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.586 1.179 . . . . 0.0 110.974 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 12.0 t -67.89 -30.49 48.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.88 -0.96 89.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -90.06 -23.38 21.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.546 -0.538 . . . . 0.0 109.546 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.4 pttt -65.25 -23.83 67.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.9 p -75.03 -24.2 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.391 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 -74.92 -28.09 60.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -22.0 58.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.995 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.68 57.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.5 t -66.58 -30.23 49.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.334 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.76 -1.17 89.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.439 1.087 . . . . 0.0 110.974 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -23.76 21.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 0.813 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 6.7 tpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 111.04 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.4 m80 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.538 -0.542 . . . . 0.0 109.538 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -23.57 62.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.359 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 28.2 m -75.04 -23.97 58.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.402 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 37.0 m-20 -75.05 -27.93 60.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 t -75.03 -22.04 58.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -75.02 -23.01 58.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 15.5 t -65.59 -30.55 50.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.374 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.92 -1.68 89.75 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.446 1.091 . . . . 0.0 111.043 179.912 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.03 -23.74 21.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.0 tmm? . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 0.0 111.034 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.54 ' CE1' ' HG2' ' A' ' 13' ' ' LYS . 16.8 p-80 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.626 -0.509 . . . . 0.0 109.626 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.54 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 15.6 mmmt -72.63 -23.49 60.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.374 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 55.1 m -74.94 -23.91 58.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 110.44 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -27.86 60.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -21.8 58.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.774 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.2 -23.05 57.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.947 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.7 t -74.01 -30.21 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.04 -1.14 88.82 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 17' ' ' PHE . 2.5 mt -90.08 -23.55 21.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 16.5 mttt -75.06 -22.88 58.08 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 5.6 m -75.06 -24.53 58.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.463 1.102 . . . . 0.0 110.361 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -75.06 -27.87 60.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.5 t -75.0 -22.07 58.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.051 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.95 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.7 t -67.71 -30.5 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.53 -1.26 89.28 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.95 -23.67 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 tmm? . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.988 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 18.1 m80 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.654 -0.498 . . . . 0.0 109.654 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.03 -23.54 60.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.3 m -75.09 -23.73 58.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -75.02 -27.9 60.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 0.0 109.35 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.26 -22.69 57.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.4 t -70.15 -30.42 43.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.99 -0.97 88.97 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -89.95 -23.72 21.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 0.795 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.038 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 11.7 p-80 . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -60.75 -23.35 64.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.7 t -75.06 -24.08 58.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.399 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.4 m-20 -75.01 -28.01 60.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.358 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.4 t -75.04 -21.79 58.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.11 -23.21 57.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.0 t -71.31 -30.25 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.07 -1.0 88.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.449 1.093 . . . . 0.0 110.905 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.04 -23.85 21.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 0.758 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 69.5 m80 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -23.52 62.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.6 m -75.03 -23.8 58.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.423 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 42.5 m-20 -74.96 -28.03 60.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.3 t -75.01 -22.04 58.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -75.13 -22.71 57.98 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.9 t -68.56 -30.31 46.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.12 -1.82 89.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.99 -23.69 21.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 0.781 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.98 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 23.7 m80 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.623 -0.51 . . . . 0.0 109.623 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.39 -23.44 58.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.0 m -75.01 -23.55 58.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.595 1.185 . . . . 0.0 110.444 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.75 -29.67 61.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.372 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.1 p -69.29 -25.77 64.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.4 57.7 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.118 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.18 -30.92 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.26 -1.28 89.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.1 tp -90.0 -23.41 21.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.536 0.786 . . . . 0.0 109.334 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.0 m80 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -71.12 -23.56 62.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 33.6 m -74.95 -23.84 58.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.461 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.03 -27.83 60.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.56 1.162 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.01 58.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.047 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -22.83 57.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.6 t -67.69 -30.24 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.14 -1.73 89.52 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.484 1.115 . . . . 0.0 110.98 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -90.05 -23.73 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 0.753 . . . . 0.0 109.298 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.5 mmt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 110.947 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.458 ' CE1' ' HG2' ' A' ' 13' ' ' LYS . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.651 -0.5 . . . . 0.0 109.651 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LYS . . . . . 0.458 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 7.2 mmmt -58.99 -22.42 60.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 t -75.05 -25.14 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.434 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 85.8 m-20 -75.02 -27.95 60.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -21.97 58.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' PHE . . . . . 0.579 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.12 -22.94 57.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.7 t -68.72 -30.83 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.359 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.33 -1.21 89.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.457 1.098 . . . . 0.0 110.971 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.579 HD12 ' HA ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -90.09 -23.52 21.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.251 -179.943 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 111.022 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.428 ' HB2' ' CB ' ' A' ' 4' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -89.99 -41.47 11.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.86 -1.71 55.68 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.78 ' O ' HG22 ' A' ' 7' ' ' ILE . 5.5 t60 -74.8 -21.97 59.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 0.792 . . . . 0.0 109.595 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.23 -17.48 64.65 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 -71.44 -21.32 61.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 0.74 . . . . 0.0 110.324 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.78 HG22 ' O ' ' A' ' 4' ' ' HIS . 3.4 tt -83.23 -19.43 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -78.68 -19.83 51.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.99 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -65.69 -21.2 66.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.5 tptm -70.16 -22.11 63.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -84.6 -5.76 59.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -85.0 -12.76 52.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.59 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -23.86 58.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 59.9 p -74.91 -23.85 58.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -75.05 -27.87 60.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.1 58.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.11 -22.73 58.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 0.0 110.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.4 t -68.8 -30.88 48.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.44 -1.15 89.39 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.484 1.115 . . . . 0.0 111.006 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.05 -23.42 21.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 0.0 109.28 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 3.0 mtp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 111.027 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.543 ' OD2' ' CG ' ' A' ' 4' ' ' HIS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.12 -37.25 66.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.57 -0.5 54.49 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.516 1.135 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.543 ' CG ' ' OD2' ' A' ' 1' ' ' ASP . 3.0 t-160 -64.93 -13.61 57.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 0.772 . . . . 0.0 109.592 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.97 -14.66 69.08 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -63.95 -17.6 63.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -16.91 21.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.42 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 15.4 m -72.78 -14.63 61.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 77.9 t60 -82.66 -13.53 56.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.586 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.49 -17.31 64.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.42 ' NH1' ' O ' ' A' ' 8' ' ' SER . 30.4 ptt-85 -66.26 -12.31 55.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.345 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 -70.61 -22.6 62.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.618 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 pttt -71.31 -23.49 61.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 52.2 m -75.01 -23.77 58.27 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 110.406 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 34.5 m-20 -75.04 -27.94 60.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.426 1.078 . . . . 0.0 109.977 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.14 -22.76 57.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.8 t -72.78 -30.77 34.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.48 -1.28 89.32 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.93 -23.58 21.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 0.801 . . . . 0.0 109.351 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.4 mtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.09 -7.04 54.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.33 -0.41 45.86 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 0.0 110.905 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.25 -20.99 65.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -72.08 -15.69 76.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.54 -18.85 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm -83.91 -20.93 8.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.7 m -69.67 -16.69 63.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.458 ' HA ' ' CE1' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -66.07 -22.72 66.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.086 . . . . 0.0 109.579 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.56 -17.04 63.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.38 0.78 24.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.458 ' CE1' ' HA ' ' A' ' 9' ' ' HIS . 1.0 OUTLIER -65.23 -20.5 66.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 109.632 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.88 -23.62 67.29 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.8 m -75.07 -24.03 58.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 110.41 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -74.85 -27.92 60.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -22.02 58.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.01 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.11 -22.77 58.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.387 1.054 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 6.4 t -74.07 -30.34 27.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.02 -1.04 88.92 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.536 1.147 . . . . 0.0 111.045 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -90.12 -23.66 21.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 0.774 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.036 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.522 ' CB ' ' CG ' ' A' ' 4' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -87.85 -42.08 12.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.41 -0.26 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.603 1.189 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.522 ' CG ' ' CB ' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -65.05 -15.76 62.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.606 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.03 -15.33 81.46 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 41.0 mt-30 -69.06 -16.5 63.71 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.578 0.81 . . . . 0.0 110.34 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.415 ' CG2' ' HD3' ' A' ' 10' ' ' LYS . 8.6 mt -79.25 -21.38 12.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.589 1.181 . . . . 0.0 109.354 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 9.3 p -68.26 -14.02 62.68 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.413 1.071 . . . . 0.0 110.019 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 19.0 m-70 -85.3 -6.69 59.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.604 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.415 ' HD3' ' CG2' ' A' ' 7' ' ' ILE . 17.6 pttm -65.05 -15.76 62.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.544 1.152 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -64.98 -11.28 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 22.5 m80 -74.91 -22.75 58.43 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.411 1.069 . . . . 0.0 109.6 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.5 mmpt? -69.03 -23.45 64.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 14.9 m -75.06 -23.84 58.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.354 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 22.4 m-20 -74.91 -28.01 60.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.03 58.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.432 1.083 . . . . 0.0 109.937 -179.92 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.72 57.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 111.038 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 21.7 t -70.14 -30.7 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.588 1.18 . . . . 0.0 109.319 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -82.48 -2.95 90.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -23.77 21.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.449 ' CB ' ' HB3' ' A' ' 4' ' ' HIS . 17.2 m-20 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -87.18 -40.41 14.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.77 -0.48 55.3 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.15 . . . . 0.0 111.096 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.49 ' C ' ' CD2' ' A' ' 4' ' ' HIS . 0.0 OUTLIER -64.98 -22.96 67.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.522 0.778 . . . . 0.0 109.646 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.84 -15.58 67.39 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.61 -20.82 59.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 0.787 . . . . 0.0 110.24 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.6 pp -64.93 -22.74 32.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.36 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.1 t -79.56 -19.71 48.77 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.596 1.185 . . . . 0.0 110.01 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.448 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -69.72 -17.34 63.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.609 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.29 -16.97 41.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.65 3.23 19.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.507 ' CE1' ' HE2' ' A' ' 13' ' ' LYS . 29.5 p-80 -65.0 -26.93 68.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.583 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.507 ' HE2' ' CE1' ' A' ' 12' ' ' HIS . 6.9 mtmm -69.04 -23.54 64.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 100.0 m -74.99 -23.86 58.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -74.86 -27.96 60.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.341 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.07 -22.06 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.971 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.07 -22.87 58.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.937 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.4 t -67.65 -30.88 50.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.31 -1.28 89.47 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.122 . . . . 0.0 110.995 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -23.43 21.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 0.804 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.09 -35.69 74.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.12 -0.8 54.43 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.374 1.046 . . . . 0.0 111.018 179.867 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.464 ' O ' HG22 ' A' ' 7' ' ' ILE . 64.5 t-80 -65.01 -20.6 66.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 0.0 109.614 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.43 -15.96 62.18 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.529 1.143 . . . . 0.0 111.066 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 34.8 mt-30 -74.75 -12.93 60.53 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 0.734 . . . . 0.0 110.279 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.464 HG22 ' O ' ' A' ' 4' ' ' HIS . 1.4 tt -70.15 -20.54 23.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -66.21 -17.62 64.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.987 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -73.58 -19.03 60.99 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.519 1.137 . . . . 0.0 109.577 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.74 -23.03 62.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.27 -20.26 66.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -69.5 -19.52 63.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.588 1.18 . . . . 0.0 109.63 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -71.12 -23.35 62.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -75.05 -23.72 58.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -74.44 -29.86 61.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 28.2 p -69.08 -25.83 64.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.35 57.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.5 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.25 -1.35 89.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -23.43 21.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 0.799 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.08 -32.62 16.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.91 1.41 54.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.436 ' C ' ' ND1' ' A' ' 4' ' ' HIS . 0.0 OUTLIER -65.07 -17.22 64.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 0.759 . . . . 0.0 109.612 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.24 -15.24 78.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.643 ' O ' ' CD2' ' A' ' 9' ' ' HIS . 74.9 mm-40 -73.89 -23.23 59.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 0.775 . . . . 0.0 110.272 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 60.2 mt -74.61 -7.52 10.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 109.342 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -85.14 -25.72 27.3 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.41 1.069 . . . . 0.0 109.975 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.643 ' CD2' ' O ' ' A' ' 6' ' ' GLN . 0.2 OUTLIER -70.79 -12.55 61.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.613 179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.2 mtpt -72.54 -16.14 61.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.135 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.95 -13.09 56.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 110.278 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 3.5 m80 -78.35 -20.75 50.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 109.548 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -66.71 -23.83 66.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.8 m -74.95 -23.82 58.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 110.396 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -74.99 -27.85 60.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.7 t -75.08 -21.99 58.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.985 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -22.85 57.93 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.554 1.159 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -67.67 -30.91 50.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.27 -1.2 89.53 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -23.47 21.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.6 mmm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.429 ' CB ' ' HB2' ' A' ' 4' ' ' HIS . 13.0 m-20 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.02 -39.0 13.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.72 -1.54 54.23 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.431 1.082 . . . . 0.0 110.996 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.429 ' HB2' ' CB ' ' A' ' 1' ' ' ASP . 4.0 t-160 -65.22 -21.08 66.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 109.585 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.98 -17.51 79.43 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.458 1.099 . . . . 0.0 110.955 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.3 mm-40 -74.7 -22.81 58.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.76 . . . . 0.0 110.325 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 19.9 mm -67.94 -22.55 28.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -9.52 58.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.011 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.451 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 49.0 t60 -85.12 -7.78 58.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.431 ' O ' ' CG ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -85.1 -16.65 39.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.2 -9.65 58.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.451 ' ND1' ' O ' ' A' ' 9' ' ' HIS . 1.5 p-80 -75.61 -34.31 60.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 0.0 109.632 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.431 ' CG ' ' O ' ' A' ' 10' ' ' LYS . 2.9 ptpt -72.36 -27.62 62.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.404 1.065 . . . . 0.0 109.309 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.1 p -75.24 -24.85 57.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.62 -27.55 62.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.457 1.098 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.6 t -75.0 -21.9 58.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.09 -23.58 57.99 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 37.4 t -73.15 -30.52 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.363 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.58 -1.21 89.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.915 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -23.86 21.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 111.017 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -78.82 -44.08 23.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.426 ' O ' ' CG ' ' A' ' 6' ' ' GLN . . . -73.91 -0.91 57.79 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -85.01 -4.06 59.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 0.782 . . . . 0.0 109.546 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.0 -18.91 60.21 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.469 1.105 . . . . 0.0 110.975 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.426 ' CG ' ' O ' ' A' ' 3' ' ' GLY . 3.3 pp0? -56.4 -25.96 51.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 0.743 . . . . 0.0 110.267 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -79.21 -18.9 12.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.2 m -84.96 9.34 14.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 15.9 m170 -84.72 -12.95 52.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.569 1.168 . . . . 0.0 109.568 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.12 -21.26 66.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.546 ' HD2' ' CE1' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -71.42 -18.06 62.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 110.326 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.546 ' CE1' ' HD2' ' A' ' 11' ' ' ARG . 74.8 m80 -84.89 -11.55 55.36 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.53 1.144 . . . . 0.0 109.605 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -74.31 -23.77 59.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.585 1.178 . . . . 0.0 109.339 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 46.9 p -75.04 -23.89 58.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -74.93 -28.03 60.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -75.06 -22.15 58.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.19 -22.35 58.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 0.0 111.01 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.5 t -68.05 -30.37 47.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.99 -1.78 89.66 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.545 1.153 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.13 -23.67 21.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 0.774 . . . . 0.0 109.254 -179.923 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.2 mtm . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.963 -179.976 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.12 -7.09 54.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.57 1.169 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.53 -0.1 45.65 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.4 1.062 . . . . 0.0 111.032 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -67.19 -17.81 64.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 0.0 109.575 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.06 -17.16 80.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.124 . . . . 0.0 111.061 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -64.4 -19.01 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.508 0.769 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.1 tt -67.76 -21.99 27.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 30.3 m -67.13 -19.37 65.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.951 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.418 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 23.5 t-80 -67.71 -15.58 63.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.623 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.42 -17.42 61.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' O ' HG22 ' A' ' 14' ' ' THR . 0.5 OUTLIER -79.27 2.1 22.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.309 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.418 ' ND1' ' O ' ' A' ' 9' ' ' HIS . 16.0 p-80 -64.98 -26.96 68.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.602 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.39 -23.04 62.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.473 HG22 ' O ' ' A' ' 11' ' ' ARG . 1.1 t -75.03 -24.57 58.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 31.8 m-20 -74.95 -27.99 60.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.083 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.3 m -75.08 -21.68 58.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.3 -23.22 57.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.586 1.179 . . . . 0.0 110.974 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 12.0 t -67.89 -30.49 48.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.88 -0.96 89.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -90.06 -23.38 21.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.16 -6.81 54.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.69 -0.11 47.02 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -14.99 57.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.595 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -81.41 -17.51 71.08 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -61.55 -19.52 62.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 0.0 110.343 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.0 mt -80.65 -16.1 12.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.74 9.04 15.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.971 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -72.55 -20.26 61.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.578 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -78.09 -20.4 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.4 mpt_? -81.47 5.37 17.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -85.05 -13.94 48.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.4 pttt -65.25 -23.83 67.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.9 p -75.03 -24.2 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.391 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 -74.92 -28.09 60.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -22.0 58.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.995 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.68 57.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.5 t -66.58 -30.23 49.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.334 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.76 -1.17 89.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.439 1.087 . . . . 0.0 110.974 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -23.76 21.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 0.813 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 6.7 tpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 111.04 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.09 -6.93 54.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.15 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.69 -0.05 46.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 -77.22 -21.62 53.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 0.768 . . . . 0.0 109.617 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -74.26 -17.63 79.68 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -64.79 -17.65 64.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 0.779 . . . . 0.0 110.261 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 3.4 tt -67.08 -17.17 22.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.568 1.168 . . . . 0.0 109.316 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -77.61 -21.0 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.986 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 8.9 t60 -77.01 -13.39 59.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -66.64 -17.67 64.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.9 ptt-85 -65.16 -12.61 52.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 8.7 m170 -70.18 -14.92 62.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 109.538 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -23.57 62.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.359 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 28.2 m -75.04 -23.97 58.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.402 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 37.0 m-20 -75.05 -27.93 60.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 t -75.03 -22.04 58.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -75.02 -23.01 58.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 15.5 t -65.59 -30.55 50.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.374 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.92 -1.68 89.75 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.446 1.091 . . . . 0.0 111.043 179.912 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.03 -23.74 21.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.0 tmm? . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 0.0 111.034 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.92 55.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.58 -0.14 46.3 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -79.33 -16.48 56.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.573 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.0 -17.87 62.24 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.437 1.085 . . . . 0.0 111.078 179.91 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -23.62 64.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 0.773 . . . . 0.0 110.266 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.3 pt -67.85 -22.16 27.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -83.84 -15.69 47.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.579 1.175 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.449 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 37.8 t60 -73.31 -21.83 60.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.581 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.81 -15.38 61.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 40.7 mmt-85 -73.71 -3.73 30.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.54 ' CE1' ' HG2' ' A' ' 13' ' ' LYS . 16.8 p-80 -64.88 -26.98 68.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.54 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 15.6 mmmt -72.63 -23.49 60.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.374 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 55.1 m -74.94 -23.91 58.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 110.44 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -27.86 60.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -21.8 58.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.774 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.2 -23.05 57.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.947 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.7 t -74.01 -30.21 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.04 -1.14 88.82 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 17' ' ' PHE . 2.5 mt -90.08 -23.55 21.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.07 -6.91 54.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.443 1.089 . . . . 0.0 109.264 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.73 0.14 45.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 4.0 p80 -66.61 -23.06 66.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 0.754 . . . . 0.0 109.524 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.93 -17.32 79.34 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.507 1.129 . . . . 0.0 111.002 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.45 ' O ' ' ND1' ' A' ' 9' ' ' HIS . 27.4 mm100 -74.16 -19.26 60.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.578 0.81 . . . . 0.0 110.271 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 48.9 mm -64.88 -13.99 15.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.418 1.074 . . . . 0.0 109.397 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.02 -23.35 28.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.013 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.529 ' O ' ' CD2' ' A' ' 12' ' ' HIS . 0.6 OUTLIER -83.38 -15.91 48.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.612 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.615 ' HA ' ' CE1' ' A' ' 12' ' ' HIS . 79.3 mttt -81.48 -11.12 59.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 ptt-85 -65.67 -10.6 37.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.366 1.041 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.615 ' CE1' ' HA ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -66.41 -12.92 59.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.123 . . . . 0.0 109.61 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 16.5 mttt -75.06 -22.88 58.08 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 5.6 m -75.06 -24.53 58.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.463 1.102 . . . . 0.0 110.361 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -75.06 -27.87 60.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.5 t -75.0 -22.07 58.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.051 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.95 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.7 t -67.71 -30.5 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.53 -1.26 89.28 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.95 -23.67 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 tmm? . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.988 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.1 -6.93 54.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.38 -0.33 45.81 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.411 ' O ' ' CG1' ' A' ' 7' ' ' ILE . 1.1 p80 -70.62 -23.27 62.52 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.549 0.793 . . . . 0.0 109.612 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.13 -8.91 81.19 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.422 1.076 . . . . 0.0 110.916 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.441 ' O ' ' ND1' ' A' ' 9' ' ' HIS . 2.1 mp0 -74.79 -16.65 60.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 0.783 . . . . 0.0 110.322 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.411 ' CG1' ' O ' ' A' ' 4' ' ' HIS . 2.5 pp -65.01 -19.56 25.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.23 -21.95 61.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.981 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.441 ' ND1' ' O ' ' A' ' 6' ' ' GLN . 0.0 OUTLIER -77.88 -20.26 53.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.563 -179.956 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.98 -19.05 65.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 43.3 mtt85 -74.8 -8.83 57.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 18.1 m80 -69.79 -19.82 63.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.03 -23.54 60.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.3 m -75.09 -23.73 58.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -75.02 -27.9 60.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 0.0 109.35 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.26 -22.69 57.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.4 t -70.15 -30.42 43.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.99 -0.97 88.97 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -89.95 -23.72 21.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 0.795 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.038 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.16 -7.09 54.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.258 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.71 0.07 46.09 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.418 1.074 . . . . 0.0 110.991 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.541 ' O ' HG22 ' A' ' 7' ' ' ILE . 0.9 OUTLIER -68.89 -20.82 64.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 0.753 . . . . 0.0 109.548 -179.925 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -80.73 -16.94 74.15 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -73.59 -17.85 61.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 110.324 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.541 HG22 ' O ' ' A' ' 4' ' ' HIS . 1.2 tt -74.66 -16.97 16.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.1 t -71.43 -10.74 60.24 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.544 1.152 . . . . 0.0 110.017 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -84.95 -0.33 53.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 0.0 109.593 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 10.3 pttp -85.12 -7.96 58.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.779 ' O ' HG22 ' A' ' 14' ' ' THR . 0.0 OUTLIER -68.52 -7.85 36.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.347 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.417 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 11.7 p-80 -64.84 -27.55 68.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.602 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -60.75 -23.35 64.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.779 HG22 ' O ' ' A' ' 11' ' ' ARG . 2.7 t -75.06 -24.08 58.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.399 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.4 m-20 -75.01 -28.01 60.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.358 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.4 t -75.04 -21.79 58.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.11 -23.21 57.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.0 t -71.31 -30.25 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.07 -1.0 88.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.449 1.093 . . . . 0.0 110.905 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.04 -23.85 21.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 0.758 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.2 -7.79 39.79 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 1.131 . . . . 0.0 109.242 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.69 0.07 52.22 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 5.6 p-80 -67.04 -17.88 65.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 0.749 . . . . 0.0 109.586 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -83.49 -15.52 70.99 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.501 1.125 . . . . 0.0 111.093 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.59 -21.27 62.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.253 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 56.4 mt -68.87 -23.14 27.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.451 1.095 . . . . 0.0 109.347 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 t -84.36 -16.8 41.55 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.438 1.086 . . . . 0.0 110.053 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 10.0 m170 -81.94 -14.28 56.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.661 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 9.2 pttt -65.49 -19.14 65.8 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.347 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.45 -19.97 66.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.617 1.198 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 69.5 m80 -84.47 -23.16 30.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.64 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -23.52 62.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.6 m -75.03 -23.8 58.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.423 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 42.5 m-20 -74.96 -28.03 60.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.3 t -75.01 -22.04 58.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -75.13 -22.71 57.98 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.9 t -68.56 -30.31 46.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.12 -1.82 89.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.99 -23.69 21.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 0.781 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.98 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.93 55.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.56 1.163 . . . . 0.0 109.331 179.939 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.68 -0.0 46.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.434 1.084 . . . . 0.0 111.022 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 4.5 t-80 -66.22 -11.32 49.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 0.764 . . . . 0.0 109.606 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.64 -19.97 57.17 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.13 . . . . 0.0 110.997 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -54.96 -30.23 58.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 0.761 . . . . 0.0 110.262 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -85.39 -27.94 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.93 -19.36 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.498 ' HA ' ' CE1' ' A' ' 12' ' ' HIS . 6.9 t-80 -71.72 -19.81 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.595 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 6.1 mmtt -82.53 -21.46 35.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -7.12 43.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.498 ' CE1' ' HA ' ' A' ' 9' ' ' HIS . 23.7 m80 -65.39 -14.44 60.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.623 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.39 -23.44 58.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.0 m -75.01 -23.55 58.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.595 1.185 . . . . 0.0 110.444 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.75 -29.67 61.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.372 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.1 p -69.29 -25.77 64.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.4 57.7 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.118 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.18 -30.92 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.26 -1.28 89.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.1 tp -90.0 -23.41 21.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.536 0.786 . . . . 0.0 109.334 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.41 ' O ' ' ND1' ' A' ' 4' ' ' HIS . 9.8 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.422 ' HA ' ' NE2' ' A' ' 4' ' ' HIS . . . -69.21 -7.78 39.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.59 -0.01 52.08 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.496 1.122 . . . . 0.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.422 ' NE2' ' HA ' ' A' ' 2' ' ' ALA . 0.3 OUTLIER -65.02 -15.68 62.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 0.786 . . . . 0.0 109.567 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -80.93 -16.22 75.49 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.413 1.071 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 75.7 mm-40 -72.23 -22.75 61.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 0.756 . . . . 0.0 110.273 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.8 mm -66.93 -22.56 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.306 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.49 -21.47 64.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.967 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -67.61 -20.18 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -69.81 -21.92 63.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.216 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 34.4 mmt-85 -71.12 -22.27 62.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.395 1.059 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.0 m80 -68.79 -23.15 64.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.64 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -71.12 -23.56 62.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 33.6 m -74.95 -23.84 58.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.461 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.03 -27.83 60.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.56 1.162 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.01 58.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.047 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -22.83 57.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.6 t -67.69 -30.24 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.14 -1.73 89.52 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.484 1.115 . . . . 0.0 110.98 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -90.05 -23.73 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 0.753 . . . . 0.0 109.298 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.5 mmt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 110.947 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.22 -7.8 39.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.58 0.03 51.81 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.535 1.147 . . . . 0.0 111.006 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -84.6 -21.04 30.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.585 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.9 -16.52 65.2 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -62.69 -23.39 67.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 0.736 . . . . 0.0 110.312 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.413 HG23 ' H ' ' A' ' 7' ' ' ILE . 0.7 OUTLIER -65.02 -22.61 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.97 -22.14 29.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.982 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' HIS . . . . . 0.643 ' O ' ' CD2' ' A' ' 12' ' ' HIS . 1.5 m-70 -76.98 -20.9 55.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.564 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LYS . . . . . 0.421 ' C ' ' CD ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -66.19 -11.29 48.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.277 -179.948 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.481 ' O ' HG22 ' A' ' 14' ' ' THR . 0.9 OUTLIER -85.01 -25.3 27.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.643 ' CD2' ' O ' ' A' ' 9' ' ' HIS . 0.3 OUTLIER -72.52 -26.56 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.651 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.458 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 7.2 mmmt -58.99 -22.42 60.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.481 HG22 ' O ' ' A' ' 11' ' ' ARG . 1.2 t -75.05 -25.14 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.434 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 85.8 m-20 -75.02 -27.95 60.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -21.97 58.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' PHE . . . . . 0.579 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.12 -22.94 57.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.7 t -68.72 -30.83 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.359 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.33 -1.21 89.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.457 1.098 . . . . 0.0 110.971 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.579 HD12 ' HA ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -90.09 -23.52 21.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.251 -179.943 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 111.022 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.7 m80 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.59 -0.522 . . . . 0.0 109.59 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -23.86 58.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 59.9 p -74.91 -23.85 58.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -75.05 -27.87 60.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.1 58.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.11 -22.73 58.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 0.0 110.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.4 t -68.8 -30.88 48.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.44 -1.15 89.39 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.484 1.115 . . . . 0.0 111.006 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.05 -23.42 21.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 0.0 109.28 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 3.0 mtp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 111.027 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 32.0 m80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 pttt -71.31 -23.49 61.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 52.2 m -75.01 -23.77 58.27 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 110.406 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 34.5 m-20 -75.04 -27.94 60.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.426 1.078 . . . . 0.0 109.977 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.14 -22.76 57.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.8 t -72.78 -30.77 34.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.48 -1.28 89.32 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.93 -23.58 21.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 0.801 . . . . 0.0 109.351 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.4 mtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.88 -23.62 67.29 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.8 m -75.07 -24.03 58.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 110.41 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -74.85 -27.92 60.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -22.02 58.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.01 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.11 -22.77 58.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.387 1.054 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 6.4 t -74.07 -30.34 27.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.02 -1.04 88.92 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.536 1.147 . . . . 0.0 111.045 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -90.12 -23.66 21.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 0.774 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.036 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 22.5 m80 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.6 -0.519 . . . . 0.0 109.6 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.5 mmpt? -69.03 -23.45 64.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 14.9 m -75.06 -23.84 58.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.354 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 22.4 m-20 -74.91 -28.01 60.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.03 58.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.432 1.083 . . . . 0.0 109.937 -179.92 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.72 57.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 111.038 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 21.7 t -70.14 -30.7 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.588 1.18 . . . . 0.0 109.319 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -82.48 -2.95 90.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -23.77 21.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.507 ' CE1' ' HE2' ' A' ' 13' ' ' LYS . 29.5 p-80 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.583 -0.525 . . . . 0.0 109.583 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.507 ' HE2' ' CE1' ' A' ' 12' ' ' HIS . 6.9 mtmm -69.04 -23.54 64.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 100.0 m -74.99 -23.86 58.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -74.86 -27.96 60.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.341 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.07 -22.06 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.971 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.07 -22.87 58.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.937 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.4 t -67.65 -30.88 50.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.31 -1.28 89.47 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.122 . . . . 0.0 110.995 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -23.43 21.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 0.804 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m80 . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.63 -0.507 . . . . 0.0 109.63 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -71.12 -23.35 62.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -75.05 -23.72 58.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -74.44 -29.86 61.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 28.2 p -69.08 -25.83 64.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.35 57.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.5 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.25 -1.35 89.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -23.43 21.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 0.799 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 3.5 m80 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.548 -0.538 . . . . 0.0 109.548 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -66.71 -23.83 66.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.8 m -74.95 -23.82 58.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 110.396 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -74.99 -27.85 60.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.7 t -75.08 -21.99 58.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.985 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -22.85 57.93 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.554 1.159 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -67.67 -30.91 50.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.27 -1.2 89.53 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -23.47 21.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.6 mmm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.5 p-80 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 ptpt -72.36 -27.62 62.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.404 1.065 . . . . 0.0 109.309 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.1 p -75.24 -24.85 57.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.62 -27.55 62.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.457 1.098 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.6 t -75.0 -21.9 58.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.09 -23.58 57.99 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 37.4 t -73.15 -30.52 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.363 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.58 -1.21 89.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.915 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -23.86 21.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 111.017 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 74.8 m80 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.605 -0.517 . . . . 0.0 109.605 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -74.31 -23.77 59.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.585 1.178 . . . . 0.0 109.339 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 46.9 p -75.04 -23.89 58.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -74.93 -28.03 60.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -75.06 -22.15 58.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.19 -22.35 58.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 0.0 111.01 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.5 t -68.05 -30.37 47.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.99 -1.78 89.66 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.545 1.153 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.13 -23.67 21.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 0.774 . . . . 0.0 109.254 -179.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.2 mtm . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.963 -179.976 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 16.0 p-80 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.39 -23.04 62.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.1 t -75.03 -24.57 58.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 31.8 m-20 -74.95 -27.99 60.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.083 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.3 m -75.08 -21.68 58.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.3 -23.22 57.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.586 1.179 . . . . 0.0 110.974 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 12.0 t -67.89 -30.49 48.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.88 -0.96 89.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -90.06 -23.38 21.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.546 -0.538 . . . . 0.0 109.546 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.4 pttt -65.25 -23.83 67.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.9 p -75.03 -24.2 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.391 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 -74.92 -28.09 60.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -22.0 58.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.995 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.68 57.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.5 t -66.58 -30.23 49.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.334 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.76 -1.17 89.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.439 1.087 . . . . 0.0 110.974 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -23.76 21.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 0.813 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 6.7 tpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 111.04 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.4 m80 . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.538 -0.542 . . . . 0.0 109.538 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -23.57 62.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.359 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 28.2 m -75.04 -23.97 58.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.402 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 37.0 m-20 -75.05 -27.93 60.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 t -75.03 -22.04 58.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -75.02 -23.01 58.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 15.5 t -65.59 -30.55 50.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.374 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.92 -1.68 89.75 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.446 1.091 . . . . 0.0 111.043 179.912 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.03 -23.74 21.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.0 tmm? . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 0.0 111.034 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.54 ' CE1' ' HG2' ' A' ' 13' ' ' LYS . 16.8 p-80 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.626 -0.509 . . . . 0.0 109.626 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.54 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 15.6 mmmt -72.63 -23.49 60.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.374 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 55.1 m -74.94 -23.91 58.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 110.44 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -27.86 60.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -21.8 58.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.774 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.2 -23.05 57.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.947 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.7 t -74.01 -30.21 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.04 -1.14 88.82 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 17' ' ' PHE . 2.5 mt -90.08 -23.55 21.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.61 -0.515 . . . . 0.0 109.61 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 16.5 mttt -75.06 -22.88 58.08 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 5.6 m -75.06 -24.53 58.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.463 1.102 . . . . 0.0 110.361 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -75.06 -27.87 60.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.5 t -75.0 -22.07 58.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.051 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.95 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.7 t -67.71 -30.5 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.53 -1.26 89.28 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.95 -23.67 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 tmm? . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.988 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 18.1 m80 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.654 -0.498 . . . . 0.0 109.654 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.03 -23.54 60.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.3 m -75.09 -23.73 58.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -75.02 -27.9 60.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 0.0 109.35 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.26 -22.69 57.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.4 t -70.15 -30.42 43.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.99 -0.97 88.97 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -89.95 -23.72 21.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 0.795 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.038 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 11.7 p-80 . . . . . 0 N--CA 1.454 -0.249 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -60.75 -23.35 64.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.7 t -75.06 -24.08 58.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.399 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.4 m-20 -75.01 -28.01 60.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.358 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.4 t -75.04 -21.79 58.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.11 -23.21 57.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.0 t -71.31 -30.25 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.07 -1.0 88.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.449 1.093 . . . . 0.0 110.905 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.04 -23.85 21.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 0.758 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 69.5 m80 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -23.52 62.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.6 m -75.03 -23.8 58.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.423 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 42.5 m-20 -74.96 -28.03 60.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.3 t -75.01 -22.04 58.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -75.13 -22.71 57.98 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.9 t -68.56 -30.31 46.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.12 -1.82 89.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.99 -23.69 21.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 0.781 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.98 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 23.7 m80 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.623 -0.51 . . . . 0.0 109.623 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.39 -23.44 58.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.0 m -75.01 -23.55 58.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.595 1.185 . . . . 0.0 110.444 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.75 -29.67 61.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.372 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.1 p -69.29 -25.77 64.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.4 57.7 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.118 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.18 -30.92 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.26 -1.28 89.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.1 tp -90.0 -23.41 21.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.536 0.786 . . . . 0.0 109.334 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.0 m80 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -71.12 -23.56 62.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 33.6 m -74.95 -23.84 58.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.461 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.03 -27.83 60.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.56 1.162 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.01 58.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.047 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -22.83 57.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.6 t -67.69 -30.24 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.14 -1.73 89.52 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.484 1.115 . . . . 0.0 110.98 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -90.05 -23.73 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 0.753 . . . . 0.0 109.298 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.5 mmt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 110.947 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.558 ' CD2' ' HG2' ' A' ' 13' ' ' LYS . 1.3 p-80 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.651 -0.5 . . . . 0.0 109.651 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . 0.558 ' HG2' ' CD2' ' A' ' 12' ' ' HIS . 7.2 mmmt -58.99 -22.42 60.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 1.2 t -75.05 -25.14 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.434 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 85.8 m-20 -75.02 -27.95 60.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -21.97 58.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' PHE . . . . . 0.579 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.12 -22.94 57.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.7 t -68.72 -30.83 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.359 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.33 -1.21 89.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.457 1.098 . . . . 0.0 110.971 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.579 HD12 ' HA ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -90.09 -23.52 21.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.251 -179.943 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 111.022 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.428 ' HB2' ' CB ' ' A' ' 4' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -89.99 -41.47 11.72 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.86 -1.71 55.68 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.506 1.129 . . . . 0.0 111.01 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.78 ' O ' HG22 ' A' ' 7' ' ' ILE . 5.5 t60 -74.8 -21.97 59.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 0.792 . . . . 0.0 109.595 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.23 -17.48 64.65 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.477 1.111 . . . . 0.0 111.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 5.7 mt-30 -71.44 -21.32 61.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.458 0.74 . . . . 0.0 110.324 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.78 HG22 ' O ' ' A' ' 4' ' ' HIS . 3.4 tt -83.23 -19.43 9.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 109.278 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -78.68 -19.83 51.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.99 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -65.69 -21.2 66.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.613 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 5.5 tptm -70.16 -22.11 63.0 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.468 1.105 . . . . 0.0 109.261 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? -84.6 -5.76 59.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.7 m80 -85.0 -12.76 52.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.59 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -23.86 58.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 59.9 p -74.91 -23.85 58.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 110.408 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -75.05 -27.87 60.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 109.268 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.1 58.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.11 -22.73 58.04 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.123 . . . . 0.0 110.983 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 34.4 t -68.8 -30.88 48.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.145 . . . . 0.0 109.326 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.44 -1.15 89.39 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.484 1.115 . . . . 0.0 111.006 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.05 -23.42 21.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 0.77 . . . . 0.0 109.28 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 3.0 mtp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 111.027 -179.992 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.543 ' OD2' ' CG ' ' A' ' 4' ' ' HIS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.259 -0.645 . . . . 0.0 109.259 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.12 -37.25 66.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.57 -0.5 54.49 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.516 1.135 . . . . 0.0 111.03 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.543 ' CG ' ' OD2' ' A' ' 1' ' ' ASP . 3.0 t-160 -64.93 -13.61 57.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.512 0.772 . . . . 0.0 109.592 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.97 -14.66 69.08 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.463 1.102 . . . . 0.0 111.011 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -63.95 -17.6 63.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 0.733 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -16.91 21.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.42 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 15.4 m -72.78 -14.63 61.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 0.0 109.981 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 77.9 t60 -82.66 -13.53 56.27 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 109.586 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.49 -17.31 64.46 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.43 1.081 . . . . 0.0 109.359 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.42 ' NH1' ' O ' ' A' ' 8' ' ' SER . 30.4 ptt-85 -66.26 -12.31 55.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 110.345 179.916 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 32.0 m80 -70.61 -22.6 62.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.618 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.1 pttt -71.31 -23.49 61.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 52.2 m -75.01 -23.77 58.27 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.55 1.156 . . . . 0.0 110.406 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 34.5 m-20 -75.04 -27.94 60.23 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.426 1.078 . . . . 0.0 109.977 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.14 -22.76 57.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.8 t -72.78 -30.77 34.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.336 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.48 -1.28 89.32 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.558 1.161 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -89.93 -23.58 21.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.561 0.801 . . . . 0.0 109.351 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.4 mtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 110.982 -179.993 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.09 -7.04 54.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.33 -0.41 45.86 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.521 1.138 . . . . 0.0 110.905 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.25 -20.99 65.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.494 0.761 . . . . 0.0 109.618 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -72.08 -15.69 76.58 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -72.54 -18.85 61.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 0.759 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 42.0 mm -83.91 -20.93 8.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.509 1.131 . . . . 0.0 109.253 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 68.7 m -69.67 -16.69 63.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.983 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.458 ' HA ' ' CE1' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -66.07 -22.72 66.43 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.438 1.086 . . . . 0.0 109.579 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.56 -17.04 63.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.311 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.38 0.78 24.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.458 ' CE1' ' HA ' ' A' ' 9' ' ' HIS . 1.0 OUTLIER -65.23 -20.5 66.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.127 . . . . 0.0 109.632 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.88 -23.62 67.29 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.319 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.8 m -75.07 -24.03 58.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 110.41 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 19.3 m-20 -74.85 -27.92 60.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.12 -22.02 58.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.01 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.11 -22.77 58.01 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.387 1.054 . . . . 0.0 110.983 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 6.4 t -74.07 -30.34 27.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.02 -1.04 88.92 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.536 1.147 . . . . 0.0 111.045 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -90.12 -23.66 21.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 0.774 . . . . 0.0 109.246 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 111.036 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.522 ' CB ' ' CG ' ' A' ' 4' ' ' HIS . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -87.85 -42.08 12.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.152 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.41 -0.26 57.26 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.603 1.189 . . . . 0.0 111.006 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.522 ' CG ' ' CB ' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -65.05 -15.76 62.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 0.769 . . . . 0.0 109.606 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.03 -15.33 81.46 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.477 1.111 . . . . 0.0 111.015 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 41.0 mt-30 -69.06 -16.5 63.71 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.578 0.81 . . . . 0.0 110.34 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.415 ' CG2' ' HD3' ' A' ' 10' ' ' LYS . 8.6 mt -79.25 -21.38 12.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.589 1.181 . . . . 0.0 109.354 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 9.3 p -68.26 -14.02 62.68 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.413 1.071 . . . . 0.0 110.019 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 19.0 m-70 -85.3 -6.69 59.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.604 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.415 ' HD3' ' CG2' ' A' ' 7' ' ' ILE . 17.6 pttm -65.05 -15.76 62.7 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.544 1.152 . . . . 0.0 109.299 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -64.98 -11.28 37.02 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 22.5 m80 -74.91 -22.75 58.43 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.411 1.069 . . . . 0.0 109.6 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.5 mmpt? -69.03 -23.45 64.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.556 1.16 . . . . 0.0 109.309 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 14.9 m -75.06 -23.84 58.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 0.0 110.354 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 22.4 m-20 -74.91 -28.01 60.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.127 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.08 -22.03 58.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.432 1.083 . . . . 0.0 109.937 -179.92 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.72 57.95 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 111.038 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 21.7 t -70.14 -30.7 44.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.588 1.18 . . . . 0.0 109.319 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -82.48 -2.95 90.69 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.0 -23.77 21.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.754 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 111.016 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.449 ' CB ' ' HB3' ' A' ' 4' ' ' HIS . 17.2 m-20 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -87.18 -40.41 14.61 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.77 -0.48 55.3 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.539 1.15 . . . . 0.0 111.096 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.49 ' C ' ' CD2' ' A' ' 4' ' ' HIS . 0.0 OUTLIER -64.98 -22.96 67.08 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.522 0.778 . . . . 0.0 109.646 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.84 -15.58 67.39 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -74.61 -20.82 59.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 0.787 . . . . 0.0 110.24 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.6 pp -64.93 -22.74 32.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.447 1.092 . . . . 0.0 109.36 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.1 t -79.56 -19.71 48.77 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.596 1.185 . . . . 0.0 110.01 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.448 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -69.72 -17.34 63.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.609 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -84.29 -16.97 41.19 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.264 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.65 3.23 19.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.507 ' CE1' ' HE2' ' A' ' 13' ' ' LYS . 29.5 p-80 -65.0 -26.93 68.5 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 109.583 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.507 ' HE2' ' CE1' ' A' ' 12' ' ' HIS . 6.9 mtmm -69.04 -23.54 64.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 100.0 m -74.99 -23.86 58.33 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 110.401 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -74.86 -27.96 60.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.439 1.087 . . . . 0.0 109.341 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.07 -22.06 58.56 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 109.971 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.07 -22.87 58.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.498 1.124 . . . . 0.0 110.937 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.4 t -67.65 -30.88 50.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.31 -1.28 89.47 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.496 1.122 . . . . 0.0 110.995 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -23.43 21.44 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.566 0.804 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.996 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.09 -35.69 74.37 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.12 -0.8 54.43 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.374 1.046 . . . . 0.0 111.018 179.867 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.464 ' O ' HG22 ' A' ' 7' ' ' ILE . 64.5 t-80 -65.01 -20.6 66.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.476 0.751 . . . . 0.0 109.614 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.43 -15.96 62.18 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.529 1.143 . . . . 0.0 111.066 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 34.8 mt-30 -74.75 -12.93 60.53 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.448 0.734 . . . . 0.0 110.279 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.464 HG22 ' O ' ' A' ' 4' ' ' HIS . 1.4 tt -70.15 -20.54 23.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.536 1.148 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -66.21 -17.62 64.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.987 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.58 -19.03 60.99 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.519 1.137 . . . . 0.0 109.577 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.74 -23.03 62.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.481 1.113 . . . . 0.0 109.333 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.27 -20.26 66.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 110.335 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.9 m80 -69.5 -19.52 63.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.588 1.18 . . . . 0.0 109.63 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mmtt -71.12 -23.35 62.07 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.364 179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.2 m -75.05 -23.72 58.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.421 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -74.44 -29.86 61.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 0.0 109.315 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 28.2 p -69.08 -25.83 64.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.472 1.107 . . . . 0.0 109.999 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.35 57.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.142 . . . . 0.0 110.997 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 35.5 t -65.95 -30.84 51.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.304 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.25 -1.35 89.5 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.484 1.115 . . . . 0.0 111.013 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -23.43 21.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 0.799 . . . . 0.0 109.31 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 0.0 111.003 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.08 -32.62 16.62 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.433 1.083 . . . . 0.0 109.308 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -74.91 1.41 54.68 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.496 1.122 . . . . 0.0 110.96 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.436 ' C ' ' ND1' ' A' ' 4' ' ' HIS . 0.0 OUTLIER -65.07 -17.22 64.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 0.759 . . . . 0.0 109.612 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.24 -15.24 78.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.516 1.135 . . . . 0.0 111.006 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.595 ' O ' ' CE1' ' A' ' 9' ' ' HIS . 74.9 mm-40 -73.89 -23.23 59.55 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 0.775 . . . . 0.0 110.272 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 60.2 mt -74.61 -7.52 10.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 109.342 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -85.14 -25.72 27.3 Favored 'General case' 0 C--N 1.327 -0.398 0 O-C-N 124.41 1.069 . . . . 0.0 109.975 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.595 ' CE1' ' O ' ' A' ' 6' ' ' GLN . 1.3 p-80 -70.79 -12.55 61.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 109.613 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.2 mtpt -72.54 -16.14 61.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.135 . . . . 0.0 109.298 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.95 -13.09 56.32 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 110.278 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 3.5 m80 -78.35 -20.75 50.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 109.548 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 63.3 mttt -66.71 -23.83 66.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 2.8 m -74.95 -23.82 58.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.557 1.161 . . . . 0.0 110.396 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -74.99 -27.85 60.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.108 . . . . 0.0 109.276 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 6.7 t -75.08 -21.99 58.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.985 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.12 -22.85 57.93 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.554 1.159 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -67.67 -30.91 50.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.099 . . . . 0.0 109.275 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.27 -1.2 89.53 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.99 -23.47 21.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 0.76 . . . . 0.0 109.316 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.6 mmm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.117 . . . . 0.0 111.012 -179.986 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.429 ' CB ' ' HB2' ' A' ' 4' ' ' HIS . 13.0 m-20 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.02 -39.0 13.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.72 -1.54 54.23 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.431 1.082 . . . . 0.0 110.996 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.429 ' HB2' ' CB ' ' A' ' 1' ' ' ASP . 4.0 t-160 -65.22 -21.08 66.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 0.765 . . . . 0.0 109.585 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.98 -17.51 79.43 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.458 1.099 . . . . 0.0 110.955 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 11.3 mm-40 -74.7 -22.81 58.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.491 0.76 . . . . 0.0 110.325 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 19.9 mm -67.94 -22.55 28.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -84.85 -9.52 58.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.011 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.451 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 49.0 t60 -85.12 -7.78 58.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 109.605 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.431 ' O ' ' CG ' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -85.1 -16.65 39.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.14 . . . . 0.0 109.272 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.2 -9.65 58.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.58 1.175 . . . . 0.0 110.366 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.451 ' ND1' ' O ' ' A' ' 9' ' ' HIS . 1.5 p-80 -75.61 -34.31 60.6 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 0.0 109.632 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.431 ' CG ' ' O ' ' A' ' 10' ' ' LYS . 2.9 ptpt -72.36 -27.62 62.51 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.404 1.065 . . . . 0.0 109.309 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.1 p -75.24 -24.85 57.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.431 1.082 . . . . 0.0 110.379 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.62 -27.55 62.22 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.457 1.098 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 4.6 t -75.0 -21.9 58.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.998 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -75.09 -23.58 57.99 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.457 1.098 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 37.4 t -73.15 -30.52 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.44 1.087 . . . . 0.0 109.363 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.58 -1.21 89.25 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.472 1.108 . . . . 0.0 110.994 179.915 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -90.0 -23.86 21.39 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 0.762 . . . . 0.0 109.326 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.122 . . . . 0.0 111.017 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -78.82 -44.08 23.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.426 ' O ' ' CG ' ' A' ' 6' ' ' GLN . . . -73.91 -0.91 57.79 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -85.01 -4.06 59.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 0.782 . . . . 0.0 109.546 -179.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.0 -18.91 60.21 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.469 1.105 . . . . 0.0 110.975 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.426 ' CG ' ' O ' ' A' ' 3' ' ' GLY . 3.3 pp0? -56.4 -25.96 51.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 0.743 . . . . 0.0 110.267 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -79.21 -18.9 12.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.329 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.2 m -84.96 9.34 14.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.988 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 15.9 m170 -84.72 -12.95 52.75 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.569 1.168 . . . . 0.0 109.568 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -66.12 -21.26 66.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.285 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.546 ' HD2' ' CE1' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -71.42 -18.06 62.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.423 1.077 . . . . 0.0 110.326 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.546 ' CE1' ' HD2' ' A' ' 11' ' ' ARG . 74.8 m80 -84.89 -11.55 55.36 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.53 1.144 . . . . 0.0 109.605 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 32.9 mmtt -74.31 -23.77 59.13 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.585 1.178 . . . . 0.0 109.339 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 46.9 p -75.04 -23.89 58.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.434 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 26.0 m-20 -74.93 -28.03 60.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 0.0 109.333 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.9 t -75.06 -22.15 58.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.19 -22.35 58.07 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 0.0 111.01 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.5 t -68.05 -30.37 47.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.287 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.99 -1.78 89.66 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.545 1.153 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.13 -23.67 21.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 0.774 . . . . 0.0 109.254 -179.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 11.2 mtm . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.963 -179.976 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.12 -7.09 54.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.57 1.169 . . . . 0.0 109.264 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.53 -0.1 45.65 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.4 1.062 . . . . 0.0 111.032 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -67.19 -17.81 64.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 0.0 109.575 -179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -76.06 -17.16 80.19 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.499 1.124 . . . . 0.0 111.061 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -64.4 -19.01 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.508 0.769 . . . . 0.0 110.314 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.1 tt -67.76 -21.99 27.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 30.3 m -67.13 -19.37 65.6 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.487 1.117 . . . . 0.0 109.951 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.418 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 23.5 t-80 -67.71 -15.58 63.71 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.505 1.128 . . . . 0.0 109.623 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.42 -17.42 61.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' O ' HG22 ' A' ' 14' ' ' THR . 0.5 OUTLIER -79.27 2.1 22.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.15 . . . . 0.0 110.309 -179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.418 ' ND1' ' O ' ' A' ' 9' ' ' HIS . 16.0 p-80 -64.98 -26.96 68.52 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.602 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -59.39 -23.04 62.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.473 HG22 ' O ' ' A' ' 11' ' ' ARG . 1.1 t -75.03 -24.57 58.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.429 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 31.8 m-20 -74.95 -27.99 60.41 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.434 1.083 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.3 m -75.08 -21.68 58.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 110.029 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -75.3 -23.22 57.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.586 1.179 . . . . 0.0 110.974 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 12.0 t -67.89 -30.49 48.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.154 . . . . 0.0 109.339 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.88 -0.96 89.07 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.484 1.115 . . . . 0.0 110.966 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -90.06 -23.38 21.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 0.782 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 110.992 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.16 -6.81 54.94 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.69 -0.11 47.02 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.484 1.115 . . . . 0.0 110.999 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -80.36 -14.99 57.89 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 0.744 . . . . 0.0 109.595 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -81.41 -17.51 71.08 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.53 1.144 . . . . 0.0 110.98 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -61.55 -19.52 62.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.495 0.762 . . . . 0.0 110.343 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.0 mt -80.65 -16.1 12.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.467 1.104 . . . . 0.0 109.33 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.74 9.04 15.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 0.0 109.971 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.55 -20.26 61.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.578 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -78.09 -20.4 52.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.4 mpt_? -81.47 5.37 17.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.509 1.131 . . . . 0.0 110.346 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -85.05 -13.94 48.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.4 pttt -65.25 -23.83 67.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 1.125 . . . . 0.0 109.356 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 30.9 p -75.03 -24.2 58.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.391 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 -74.92 -28.09 60.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -22.0 58.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.995 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 2.7 m-85 -75.14 -22.68 57.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.139 . . . . 0.0 110.987 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.5 t -66.58 -30.23 49.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.455 1.097 . . . . 0.0 109.334 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.76 -1.17 89.1 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.439 1.087 . . . . 0.0 110.974 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.06 -23.76 21.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.582 0.813 . . . . 0.0 109.259 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 6.7 tpt . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.525 1.14 . . . . 0.0 111.04 179.985 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.09 -6.93 54.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.15 . . . . 0.0 109.283 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.69 -0.05 46.65 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.488 1.118 . . . . 0.0 110.996 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 23.3 t-80 -77.22 -21.62 53.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 0.768 . . . . 0.0 109.617 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -74.26 -17.63 79.68 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.536 1.147 . . . . 0.0 110.959 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -64.79 -17.65 64.4 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 0.779 . . . . 0.0 110.261 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 3.4 tt -67.08 -17.17 22.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.568 1.168 . . . . 0.0 109.316 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -77.61 -21.0 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 0.0 109.986 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 11.9 t-160 -77.01 -13.39 59.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 1.149 . . . . 0.0 109.61 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -66.64 -17.67 64.96 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.505 1.128 . . . . 0.0 109.338 179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.9 ptt-85 -65.16 -12.61 52.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.501 1.125 . . . . 0.0 110.288 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 1.4 m80 -70.18 -14.92 62.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.483 1.114 . . . . 0.0 109.538 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -23.57 62.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.359 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 28.2 m -75.04 -23.97 58.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.132 . . . . 0.0 110.402 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 37.0 m-20 -75.05 -27.93 60.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 109.282 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 1.1 t -75.03 -22.04 58.69 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.0 110.002 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -75.02 -23.01 58.11 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.452 1.095 . . . . 0.0 111.04 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 15.5 t -65.59 -30.55 50.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.525 1.141 . . . . 0.0 109.374 179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -83.92 -1.68 89.75 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.446 1.091 . . . . 0.0 111.043 179.912 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.03 -23.74 21.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 0.746 . . . . 0.0 109.321 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 2.0 tmm? . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.552 1.158 . . . . 0.0 111.034 -179.998 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 109.288 -0.634 . . . . 0.0 109.288 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.92 55.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.318 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.58 -0.14 46.3 Favored Glycine 0 CA--C 1.531 1.091 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -79.33 -16.48 56.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 0.762 . . . . 0.0 109.573 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.0 -17.87 62.24 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.437 1.085 . . . . 0.0 111.078 179.91 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -60.32 -23.62 64.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.514 0.773 . . . . 0.0 110.266 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 1.3 pt -67.85 -22.16 27.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -83.84 -15.69 47.27 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.579 1.175 . . . . 0.0 109.994 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.449 ' O ' ' ND1' ' A' ' 12' ' ' HIS . 37.8 t60 -73.31 -21.83 60.49 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 109.581 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.81 -15.38 61.63 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.318 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 40.7 mmt-85 -73.71 -3.73 30.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.462 1.101 . . . . 0.0 110.3 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.54 ' CE1' ' HG2' ' A' ' 13' ' ' LYS . 16.8 p-80 -64.88 -26.98 68.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.626 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.54 ' HG2' ' CE1' ' A' ' 12' ' ' HIS . 15.6 mmmt -72.63 -23.49 60.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.374 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 55.1 m -74.94 -23.91 58.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.138 . . . . 0.0 110.44 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -75.01 -27.86 60.27 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -21.8 58.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.967 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.774 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.2 -23.05 57.58 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.454 1.096 . . . . 0.0 110.947 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 5.7 t -74.01 -30.21 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.04 -1.14 88.82 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.507 1.13 . . . . 0.0 110.998 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.774 HD12 ' HA ' ' A' ' 17' ' ' PHE . 2.5 mt -90.08 -23.55 21.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 0.757 . . . . 0.0 109.28 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.135 . . . . 0.0 110.999 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.07 -6.91 54.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.443 1.089 . . . . 0.0 109.264 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.73 0.14 45.88 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 4.0 p80 -66.61 -23.06 66.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 0.754 . . . . 0.0 109.524 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -73.93 -17.32 79.34 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.507 1.129 . . . . 0.0 111.002 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.45 ' O ' ' ND1' ' A' ' 9' ' ' HIS . 27.4 mm100 -74.16 -19.26 60.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.578 0.81 . . . . 0.0 110.271 -179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 48.9 mm -64.88 -13.99 15.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.418 1.074 . . . . 0.0 109.397 179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -85.02 -23.35 28.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.013 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.45 ' ND1' ' O ' ' A' ' 6' ' ' GLN . 0.6 OUTLIER -83.38 -15.91 48.01 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 109.612 -179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.415 ' HA ' ' NE2' ' A' ' 12' ' ' HIS . 79.3 mttt -81.48 -11.12 59.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 ptt-85 -65.67 -10.6 37.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.366 1.041 . . . . 0.0 110.35 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.439 ' CG ' ' O ' ' A' ' 9' ' ' HIS . 0.5 OUTLIER -66.41 -12.92 59.65 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.123 . . . . 0.0 109.61 179.927 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 16.5 mttt -75.06 -22.88 58.08 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.471 1.107 . . . . 0.0 109.296 -179.941 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 5.6 m -75.06 -24.53 58.25 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.463 1.102 . . . . 0.0 110.361 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -75.06 -27.87 60.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.13 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 7.5 t -75.0 -22.07 58.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 110.051 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.95 57.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.7 t -67.71 -30.5 48.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.53 -1.26 89.28 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.95 -23.67 21.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 109.347 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 tmm? . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 110.988 -179.954 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.1 -6.93 54.91 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.38 -0.33 45.81 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.453 1.096 . . . . 0.0 111.0 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.411 ' O ' ' CG1' ' A' ' 7' ' ' ILE . 1.1 p80 -70.62 -23.27 62.52 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.549 0.793 . . . . 0.0 109.612 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.13 -8.91 81.19 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.422 1.076 . . . . 0.0 110.916 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.441 ' O ' ' ND1' ' A' ' 9' ' ' HIS . 2.1 mp0 -74.79 -16.65 60.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 0.783 . . . . 0.0 110.322 179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.411 ' CG1' ' O ' ' A' ' 4' ' ' HIS . 2.5 pp -65.01 -19.56 25.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -72.23 -21.95 61.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 0.0 109.981 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.441 ' ND1' ' O ' ' A' ' 6' ' ' GLN . 0.0 OUTLIER -77.88 -20.26 53.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 0.0 109.563 -179.956 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.98 -19.05 65.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 43.3 mtt85 -74.8 -8.83 57.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 110.292 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 18.1 m80 -69.79 -19.82 63.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.47 1.106 . . . . 0.0 109.654 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -73.03 -23.54 60.62 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.3 m -75.09 -23.73 58.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.355 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 15.0 m-20 -75.02 -27.9 60.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.565 1.165 . . . . 0.0 109.35 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 34.1 t -75.12 -21.94 58.53 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.996 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.26 -22.69 57.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.994 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.4 t -70.15 -30.42 43.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 0.0 109.298 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.99 -0.97 88.97 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -89.95 -23.72 21.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 0.795 . . . . 0.0 109.29 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 111.038 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.16 -7.09 54.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.258 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.71 0.07 46.09 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.418 1.074 . . . . 0.0 110.991 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.541 ' O ' HG22 ' A' ' 7' ' ' ILE . 0.9 OUTLIER -68.89 -20.82 64.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 0.753 . . . . 0.0 109.548 -179.925 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -80.73 -16.94 74.15 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -73.59 -17.85 61.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.453 0.737 . . . . 0.0 110.324 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.541 HG22 ' O ' ' A' ' 4' ' ' HIS . 1.2 tt -74.66 -16.97 16.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.139 . . . . 0.0 109.296 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 7.1 t -71.43 -10.74 60.24 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.544 1.152 . . . . 0.0 110.017 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 14.6 t-80 -84.95 -0.33 53.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.578 1.174 . . . . 0.0 109.593 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 10.3 pttp -85.12 -7.96 58.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.779 ' O ' HG22 ' A' ' 14' ' ' THR . 0.0 OUTLIER -68.52 -7.85 36.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 0.0 110.347 179.951 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.417 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 11.7 p-80 -64.84 -27.55 68.95 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 0.0 109.602 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -60.75 -23.35 64.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 109.292 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.779 HG22 ' O ' ' A' ' 11' ' ' ARG . 2.7 t -75.06 -24.08 58.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 110.399 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 7.4 m-20 -75.01 -28.01 60.35 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 109.358 179.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 37.4 t -75.04 -21.79 58.82 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.019 179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -75.11 -23.21 57.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 111.033 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.0 t -71.31 -30.25 39.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.531 1.145 . . . . 0.0 109.25 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -85.07 -1.0 88.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.449 1.093 . . . . 0.0 110.905 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -90.04 -23.85 21.35 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.488 0.758 . . . . 0.0 109.305 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.534 1.146 . . . . 0.0 111.018 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 25.4 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.2 -7.79 39.79 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.51 1.131 . . . . 0.0 109.242 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.69 0.07 52.22 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.491 1.119 . . . . 0.0 110.997 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 5.6 p-80 -67.04 -17.88 65.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 0.749 . . . . 0.0 109.586 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -83.49 -15.52 70.99 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.501 1.125 . . . . 0.0 111.093 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -70.59 -21.27 62.69 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 0.777 . . . . 0.0 110.253 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 56.4 mt -68.87 -23.14 27.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.451 1.095 . . . . 0.0 109.347 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 t -84.36 -16.8 41.55 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.438 1.086 . . . . 0.0 110.053 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 10.0 m170 -81.94 -14.28 56.3 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.661 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 9.2 pttt -65.49 -19.14 65.8 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.347 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.45 -19.97 66.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.617 1.198 . . . . 0.0 110.297 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 69.5 m80 -84.47 -23.16 30.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.116 . . . . 0.0 109.64 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.19 -23.52 62.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 21.6 m -75.03 -23.8 58.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 110.423 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 42.5 m-20 -74.96 -28.03 60.42 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 5.3 t -75.01 -22.04 58.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -75.13 -22.71 57.98 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 3.9 t -68.56 -30.31 46.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.509 1.131 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.12 -1.82 89.52 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.493 1.121 . . . . 0.0 110.993 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -89.99 -23.69 21.44 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 0.781 . . . . 0.0 109.302 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.488 1.118 . . . . 0.0 110.98 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -90.04 -6.93 55.02 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.56 1.163 . . . . 0.0 109.331 179.939 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -72.68 -0.0 46.29 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.434 1.084 . . . . 0.0 111.022 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 4.5 t-80 -66.22 -11.32 49.21 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 0.764 . . . . 0.0 109.606 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -85.64 -19.97 57.17 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.507 1.13 . . . . 0.0 110.997 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -54.96 -30.23 58.48 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 0.761 . . . . 0.0 110.262 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -85.39 -27.94 6.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.93 -19.36 60.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.999 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.498 ' HA ' ' CE1' ' A' ' 12' ' ' HIS . 6.9 t-80 -71.72 -19.81 62.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 0.0 109.595 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 6.1 mmtt -82.53 -21.46 35.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.95 -7.12 43.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.498 ' CE1' ' HA ' ' A' ' 9' ' ' HIS . 23.7 m80 -65.39 -14.44 60.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.623 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.39 -23.44 58.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 4.0 m -75.01 -23.55 58.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.595 1.185 . . . . 0.0 110.444 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.75 -29.67 61.23 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.372 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 30.1 p -69.29 -25.77 64.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 110.001 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.18 -23.4 57.7 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.118 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 38.7 t -68.18 -30.92 49.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.26 -1.28 89.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.484 1.115 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 1.1 tp -90.0 -23.41 21.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.536 0.786 . . . . 0.0 109.334 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.5 1.125 . . . . 0.0 111.035 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.41 ' O ' ' ND1' ' A' ' 4' ' ' HIS . 9.8 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.422 ' HA ' ' NE2' ' A' ' 4' ' ' HIS . . . -69.21 -7.78 39.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.59 -0.01 52.08 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.496 1.122 . . . . 0.0 111.033 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.422 ' NE2' ' HA ' ' A' ' 2' ' ' ALA . 0.3 OUTLIER -65.02 -15.68 62.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 0.786 . . . . 0.0 109.567 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -80.93 -16.22 75.49 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.413 1.071 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 75.7 mm-40 -72.23 -22.75 61.2 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 0.756 . . . . 0.0 110.273 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 12.8 mm -66.93 -22.56 29.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.453 1.095 . . . . 0.0 109.306 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.49 -21.47 64.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.967 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 1.3 t-160 -67.61 -20.18 65.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 109.592 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -69.81 -21.92 63.35 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.216 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 34.4 mmt-85 -71.12 -22.27 62.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.395 1.059 . . . . 0.0 110.275 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . . . . . . . . . 30.0 m80 -68.79 -23.15 64.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 109.64 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 mptp? -71.12 -23.56 62.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 33.6 m -74.95 -23.84 58.37 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.461 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -75.03 -27.83 60.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.56 1.162 . . . . 0.0 109.291 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.08 -22.01 58.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 110.047 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.24 -22.83 57.59 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 4.6 t -67.69 -30.24 47.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.465 1.103 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.14 -1.73 89.52 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.484 1.115 . . . . 0.0 110.98 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -90.05 -23.73 21.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 0.753 . . . . 0.0 109.298 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 1.5 mmt . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 0.0 110.947 179.97 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.22 -7.8 39.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.235 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -73.58 0.03 51.81 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.535 1.147 . . . . 0.0 111.006 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.6 m-70 -84.6 -21.04 30.51 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 0.745 . . . . 0.0 109.585 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.9 -16.52 65.2 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.131 . . . . 0.0 110.982 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -62.69 -23.39 67.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.451 0.736 . . . . 0.0 110.312 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.413 HG23 ' H ' ' A' ' 7' ' ' ILE . 0.7 OUTLIER -65.02 -22.61 31.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -84.97 -22.14 29.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.982 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . 0.499 ' O ' ' CG ' ' A' ' 12' ' ' HIS . 2.3 m80 -76.98 -20.9 55.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 0.0 109.564 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LYS . . . . . 0.421 ' C ' ' CD ' ' A' ' 10' ' ' LYS . 0.0 OUTLIER -66.19 -11.29 48.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.277 -179.948 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.481 ' O ' HG22 ' A' ' 14' ' ' THR . 0.9 OUTLIER -85.01 -25.3 27.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 110.306 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.558 ' CD2' ' HG2' ' A' ' 13' ' ' LYS . 1.3 p-80 -72.52 -26.56 61.81 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.141 . . . . 0.0 109.651 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.558 ' HG2' ' CD2' ' A' ' 12' ' ' HIS . 7.2 mmmt -58.99 -22.42 60.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.481 HG22 ' O ' ' A' ' 11' ' ' ARG . 1.2 t -75.05 -25.14 58.43 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 110.434 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ASP . . . . . . . . . . . . . 85.8 m-20 -75.02 -27.95 60.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.07 -21.97 58.63 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 0.0 109.996 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' PHE . . . . . 0.579 ' HA ' HD12 ' A' ' 20' ' ' LEU . 0.2 OUTLIER -75.12 -22.94 57.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 31.7 t -68.72 -30.83 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 109.359 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -84.33 -1.21 89.48 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.457 1.098 . . . . 0.0 110.971 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.579 HD12 ' HA ' ' A' ' 17' ' ' PHE . 0.3 OUTLIER -90.09 -23.52 21.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 0.765 . . . . 0.0 109.251 -179.943 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' MET . . . . . . . . . . . . . 4.1 mtp . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.094 . . . . 0.0 111.022 179.987 . . . . . . . . 0 0 . 1 stop_ save_