data_2jos_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 2jos _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.507 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 10.3 mm . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 5.9 t -81.54 -49.2 18.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.082 . . . . 0.0 109.254 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -68.21 -32.88 73.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.614 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.1 t -69.81 -65.54 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.11 -40.76 10.46 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.1 mttp -67.06 -36.41 81.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.43 0.724 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.598 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.09 -59.63 4.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 110.387 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.598 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.18 -56.92 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.471 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.2 m170 -56.43 -17.94 9.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 109.686 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.79 -25.8 32.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.46 5.62 14.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.5 ' N ' ' O ' ' A' ' 16' ' ' ILE . 5.0 p . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 6.9 mm . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.478 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 3.3 t -80.2 -46.76 21.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.6 m-70 -67.58 -31.79 72.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.09 . . . . 0.0 109.589 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.499 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 5.3 t -69.62 -65.92 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.256 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.46 -38.64 9.44 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.452 1.095 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.478 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 1.1 mptp? -68.49 -36.61 79.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.75 -59.11 5.94 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.517 1.135 . . . . 0.0 110.446 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.592 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.6 mp -50.6 -56.82 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.473 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 29.9 m170 -56.56 -18.0 10.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.66 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.94 -25.64 32.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.231 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 5.47 14.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.504 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.8 p . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.3 t -78.62 -46.56 24.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 4.7 m170 -68.42 -32.67 72.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.5 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.8 t -69.68 -65.51 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.36 -40.19 10.64 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.115 . . . . 0.0 111.02 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 31.4 mttp -67.46 -36.29 80.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 0.0 109.293 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.589 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.47 -59.47 5.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.589 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.3 -56.8 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.472 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.7 m170 -56.61 -17.96 10.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.439 1.087 . . . . 0.0 109.592 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -82.94 -25.48 32.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -115.67 5.51 14.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.505 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.9 p . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.532 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 12.0 mm . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.411 HG12 ' NZ ' ' A' ' 14' ' ' LYS . 37.2 t -78.35 -48.34 22.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.256 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.5 m-70 -65.97 -30.22 70.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.6 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.501 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.5 t -69.91 -66.01 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.02 -39.23 8.85 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.411 ' NZ ' HG12 ' A' ' 10' ' ' VAL . 12.3 mttp -68.22 -36.71 79.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 0.81 . . . . 0.0 109.341 179.917 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.591 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.29 -59.27 5.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 1.127 . . . . 0.0 110.323 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.591 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.59 -56.77 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.471 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 29.3 m170 -56.67 -17.71 9.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.613 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ttt85 -83.0 -26.03 31.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.268 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.16 4.94 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.504 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.8 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.16 . . . . 0.0 109.315 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.515 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 6.2 mm . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 52.6 t -81.31 -49.57 17.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.36 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 52.5 m-70 -67.66 -32.87 73.86 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.502 1.126 . . . . 0.0 109.622 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.496 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.2 t -69.62 -65.74 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -45.86 -40.52 9.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.43 1.081 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.9 mttm -67.41 -36.36 81.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 0.783 . . . . 0.0 109.349 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.24 -59.46 5.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.357 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.595 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.41 -56.81 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.473 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.0 m170 -56.5 -18.03 10.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.658 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -82.89 -25.62 32.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.44 5.21 14.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.502 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.9 p . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.375 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.434 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 34.1 t -79.69 -48.31 20.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.7 m-70 -65.61 -30.37 71.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.559 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.499 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.1 t -70.11 -65.9 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.69 9.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 110.98 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.434 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 0.6 OUTLIER -67.92 -36.56 80.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 0.79 . . . . 0.0 109.289 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.21 -59.38 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.398 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.592 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.46 -56.83 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.473 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.2 m170 -56.62 -17.88 10.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.548 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.97 -25.72 32.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.31 4.97 14.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.503 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.8 p . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.8 t -79.4 -45.85 23.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.904 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -68.82 -31.95 71.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.589 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.488 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 5.0 t -69.87 -65.76 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.18 -40.02 9.96 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.549 1.155 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 24.1 mttm -67.66 -36.42 80.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.25 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.38 -59.44 5.34 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.594 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.28 -56.94 2.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.47 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.2 m170 -56.52 -18.0 10.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.578 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 ttt-85 -82.89 -25.51 32.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 mt -115.46 5.03 14.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 109.242 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.499 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.9 p . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.145 . . . . 0.0 109.292 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.244 -0.651 . . . . 0.0 109.244 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 39.4 t -79.69 -47.95 21.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.2 m170 -65.44 -30.52 71.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.594 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.499 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.2 t -69.98 -65.7 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.92 9.66 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.499 1.124 . . . . 0.0 111.108 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 32.9 mttm -67.8 -36.37 80.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.35 -59.41 5.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.595 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.37 -56.8 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.471 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.0 m170 -56.66 -17.9 10.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 109.601 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.93 -25.63 32.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.301 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.6 5.35 14.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.502 ' N ' ' O ' ' A' ' 16' ' ' ILE . 5.1 p . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.439 1.087 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.53 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 16.6 mm . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.1 t -79.21 -46.76 23.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.245 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -67.8 -31.49 71.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.5 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.0 t -69.37 -66.06 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.403 ' HA2' HD13 ' A' ' 16' ' ' ILE . . . -46.59 -40.4 11.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.573 1.171 . . . . 0.0 110.986 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 23.3 mttt -66.82 -35.38 79.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 0.74 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.596 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.9 -60.11 4.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.596 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.9 mp -48.42 -57.05 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 33.8 m170 -57.72 -19.9 30.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.6 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.45 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.5 OUTLIER -74.79 -30.68 61.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -127.5 24.11 6.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.187 . . . . 0.0 109.319 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.513 ' N ' ' O ' ' A' ' 16' ' ' ILE . 1.3 p . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . 0.525 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 11.3 mm . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 24.2 t -78.4 -46.93 24.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.9 m-70 -67.59 -31.43 71.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.634 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . 0.5 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.2 t -69.41 -66.02 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLY . . . . . 0.403 ' HA2' HD11 ' A' ' 16' ' ' ILE . . . -46.6 -40.43 11.56 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 20.9 mttm -66.77 -35.47 80.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 0.747 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.82 -60.08 4.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.404 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ILE . . . . . 0.594 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.9 mp -48.47 -56.99 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.598 1.186 . . . . 0.0 109.334 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 33.8 m170 -57.81 -19.77 30.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.624 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.1 OUTLIER -74.93 -30.7 61.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.301 179.964 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -127.46 24.11 6.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.512 ' N ' ' O ' ' A' ' 16' ' ' ILE . 1.3 p . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 35.3 m-85 . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.487 0.184 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.503 ' O ' ' CG ' ' A' ' 2' ' ' PHE . 10.1 p90 -140.51 62.71 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.8 t-80 -107.3 -58.1 1.99 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 109.589 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 23.1 p80 -118.44 48.82 1.36 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.414 ' CD1' ' N ' ' A' ' 5' ' ' ILE . 2.6 mp -102.77 -19.37 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.293 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 29.8 t80 -94.87 -4.86 46.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.41 -30.03 30.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -90.29 -16.79 54.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.507 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 10.3 mm -84.14 7.4 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.316 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 5.9 t -81.54 -49.2 18.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.082 . . . . 0.0 109.254 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -68.21 -32.88 73.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.614 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.1 t -69.81 -65.54 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.11 -40.76 10.46 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.1 mttp -67.06 -36.41 81.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.43 0.724 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.598 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.09 -59.63 4.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 110.387 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.598 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.18 -56.92 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.471 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.2 m170 -56.43 -17.94 9.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 109.686 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.79 -25.8 32.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.46 5.62 14.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.5 ' N ' ' O ' ' A' ' 16' ' ' ILE . 5.0 p -51.48 -56.12 6.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.492 ' O ' ' CG2' ' A' ' 21' ' ' THR . 0.7 OUTLIER -69.76 4.19 2.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 110.445 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.444 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 6.0 t80 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.565 0.222 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.442 ' CD2' ' O ' ' A' ' 2' ' ' PHE . 8.5 p90 -151.36 66.85 0.89 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 111.019 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 76.4 t60 -76.99 -40.21 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 109.599 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.5 p80 -149.33 21.18 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 16.5 mt -93.24 -16.18 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -107.99 2.44 23.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -79.64 -9.77 59.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.574 1.171 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -99.41 -28.16 7.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.466 1.104 . . . . 0.0 110.949 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 6.9 mm -69.02 -8.2 9.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.478 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 3.3 t -80.2 -46.76 21.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.6 m-70 -67.58 -31.79 72.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.09 . . . . 0.0 109.589 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.499 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 5.3 t -69.62 -65.92 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.256 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.46 -38.64 9.44 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.452 1.095 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.478 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 1.1 mptp? -68.49 -36.61 79.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.75 -59.11 5.94 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.517 1.135 . . . . 0.0 110.446 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.592 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.6 mp -50.6 -56.82 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.473 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 29.9 m170 -56.56 -18.0 10.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.66 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.94 -25.64 32.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.231 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 5.47 14.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.504 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.8 p -51.43 -56.11 6.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.493 ' O ' ' CG2' ' A' ' 21' ' ' THR . 0.6 OUTLIER -69.54 4.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 110.456 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.446 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.985 0 O-C-N 124.41 1.068 . . . . 0.0 110.979 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.546 ' HB3' ' CD1' ' A' ' 2' ' ' PHE . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.476 0.179 . . . . 0.0 110.984 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.546 ' CD1' ' HB3' ' A' ' 1' ' ' PHE . 7.6 p90 -132.29 104.53 6.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 47.2 m-70 -84.87 -56.84 3.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.634 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 37.0 p-80 -126.04 12.2 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.635 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 2.8 mt -87.24 -16.08 9.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -88.36 -18.6 28.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.442 1.089 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.3 tmm_? -69.71 -18.56 63.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.285 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -85.95 -22.29 49.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -69.17 -7.77 8.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 0.743 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.3 t -78.62 -46.56 24.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 4.7 m170 -68.42 -32.67 72.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.5 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.8 t -69.68 -65.51 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.36 -40.19 10.64 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.115 . . . . 0.0 111.02 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 31.4 mttp -67.46 -36.29 80.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 0.0 109.293 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.589 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.47 -59.47 5.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.589 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.3 -56.8 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.472 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.7 m170 -56.61 -17.96 10.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.439 1.087 . . . . 0.0 109.592 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -82.94 -25.48 32.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -115.67 5.51 14.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.505 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.9 p -51.42 -55.96 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 21' ' ' THR . 0.6 OUTLIER -69.65 4.29 1.98 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 110.439 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.436 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 0.0 111.038 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 12.1 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.479 0.181 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 13.8 m-85 -133.98 46.81 2.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 111.041 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . 0.4 ' O ' ' NH1' ' A' ' 7' ' ' ARG . 6.2 t-80 -57.84 -66.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -111.81 68.05 0.66 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 109.571 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 28.1 mm -115.89 -81.21 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.286 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -61.11 -15.82 37.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.974 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . 0.4 ' NH1' ' O ' ' A' ' 3' ' ' HIS . 0.4 OUTLIER -81.03 -21.43 40.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.262 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.54 -19.32 71.48 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 110.995 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.532 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 12.0 mm -82.96 5.64 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.526 0.78 . . . . 0.0 109.355 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.411 HG12 ' NZ ' ' A' ' 14' ' ' LYS . 37.2 t -78.35 -48.34 22.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.256 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.5 m-70 -65.97 -30.22 70.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.6 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.501 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.5 t -69.91 -66.01 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.02 -39.23 8.85 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.411 ' NZ ' HG12 ' A' ' 10' ' ' VAL . 12.3 mttp -68.22 -36.71 79.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 0.81 . . . . 0.0 109.341 179.917 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.591 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.29 -59.27 5.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 1.127 . . . . 0.0 110.323 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.591 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.59 -56.77 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.471 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 29.3 m170 -56.67 -17.71 9.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.613 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ttt85 -83.0 -26.03 31.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.268 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.16 4.94 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.504 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.8 p -50.86 -56.01 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.16 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -57.76 -8.3 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.427 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.517 1.136 . . . . 0.0 110.925 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.538 ' O ' ' CG ' ' A' ' 2' ' ' PHE . 25.0 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.526 0.203 . . . . 0.0 111.016 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.538 ' CG ' ' O ' ' A' ' 1' ' ' PHE . 11.4 m-85 -168.66 -45.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 111.013 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 50.2 t-80 50.92 50.55 18.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.582 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 16.7 m170 68.03 82.76 0.17 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.526 1.141 . . . . 0.0 109.597 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.414 HG21 ' N ' ' A' ' 6' ' ' PHE . 58.5 mt -148.13 -79.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.414 ' N ' HG21 ' A' ' 5' ' ' ILE . 72.9 t80 -76.3 -17.84 59.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 111.061 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -65.32 -21.81 66.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.541 1.151 . . . . 0.0 110.302 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -88.79 -20.77 45.77 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.515 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 6.2 mm -83.93 6.94 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 52.6 t -81.31 -49.57 17.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.36 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 52.5 m-70 -67.66 -32.87 73.86 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.502 1.126 . . . . 0.0 109.622 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.496 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.2 t -69.62 -65.74 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -45.86 -40.52 9.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.43 1.081 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.9 mttm -67.41 -36.36 81.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 0.783 . . . . 0.0 109.349 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.24 -59.46 5.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.357 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.595 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.41 -56.81 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.473 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.0 m170 -56.5 -18.03 10.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.658 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -82.89 -25.62 32.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.44 5.21 14.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.502 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.9 p -50.96 -56.06 5.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.375 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -57.87 -8.13 0.9 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.419 1.075 . . . . 0.0 110.378 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.436 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.53 0.205 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.493 ' O ' ' CG1' ' A' ' 5' ' ' ILE . 20.3 m-85 -92.47 -50.07 5.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . 0.532 ' O ' ' CG ' ' A' ' 4' ' ' HIS . 0.1 OUTLIER 43.21 65.93 0.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.18 . . . . 0.0 109.551 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.532 ' CG ' ' O ' ' A' ' 3' ' ' HIS . 43.4 p-80 49.74 74.49 0.2 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.493 ' CG1' ' O ' ' A' ' 2' ' ' PHE . 41.3 mt -135.55 -46.59 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.469 1.106 . . . . 0.0 109.246 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -61.78 -17.82 57.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 111.058 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.72 -11.42 60.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 110.324 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -91.96 -18.41 43.79 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.551 1.157 . . . . 0.0 111.05 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -83.48 6.72 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.515 0.774 . . . . 0.0 109.324 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.434 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 34.1 t -79.69 -48.31 20.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.7 m-70 -65.61 -30.37 71.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.559 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.499 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.1 t -70.11 -65.9 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.69 9.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 110.98 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.434 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 0.6 OUTLIER -67.92 -36.56 80.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 0.79 . . . . 0.0 109.289 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.21 -59.38 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.398 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.592 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.46 -56.83 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.473 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.2 m170 -56.62 -17.88 10.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.548 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.97 -25.72 32.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.31 4.97 14.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.503 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.8 p -50.78 -56.1 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -54.99 -10.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.396 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.431 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.472 1.107 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.539 ' HB3' ' CE1' ' A' ' 2' ' ' PHE . 17.5 m-85 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.512 0.196 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.539 ' CE1' ' HB3' ' A' ' 1' ' ' PHE . 24.2 p90 38.21 49.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 111.035 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -95.12 22.01 7.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.641 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 2.4 p80 -171.34 33.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 68.2 mt -120.6 -40.99 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.667 ' CE1' ' CG2' ' A' ' 10' ' ' VAL . 19.3 t80 -74.72 -8.05 55.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 111.035 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.78 -19.78 65.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.277 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -88.42 -40.32 6.47 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -67.75 -9.24 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.483 0.755 . . . . 0.0 109.332 179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.667 ' CG2' ' CE1' ' A' ' 6' ' ' PHE . 7.8 t -79.4 -45.85 23.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -68.82 -31.95 71.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.589 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.488 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 5.0 t -69.87 -65.76 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.18 -40.02 9.96 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.549 1.155 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 24.1 mttm -67.66 -36.42 80.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.25 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.38 -59.44 5.34 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.594 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.28 -56.94 2.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.47 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.2 m170 -56.52 -18.0 10.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.578 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 ttt-85 -82.89 -25.51 32.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 mt -115.46 5.03 14.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 109.242 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.499 ' N ' ' O ' ' A' ' 16' ' ' ILE . 4.9 p -50.79 -56.02 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.145 . . . . 0.0 109.292 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -55.35 -9.94 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.379 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.447 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 76.5 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.518 0.199 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . 0.437 ' O ' ' N ' ' A' ' 4' ' ' HIS . 43.8 m-85 -115.7 -56.46 2.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 22.1 m-70 65.44 -75.77 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.466 1.104 . . . . 0.0 109.584 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . 0.437 ' N ' ' O ' ' A' ' 2' ' ' PHE . 29.1 p-80 -156.59 55.41 0.55 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.585 1.178 . . . . 0.0 109.643 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 73.2 mt -98.67 -81.86 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -80.23 -17.95 50.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.58 -16.26 64.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.316 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -98.08 -18.94 25.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -82.84 5.87 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.748 . . . . 0.0 109.244 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 39.4 t -79.69 -47.95 21.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.2 m170 -65.44 -30.52 71.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.594 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.499 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.2 t -69.98 -65.7 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.92 9.66 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.499 1.124 . . . . 0.0 111.108 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 32.9 mttm -67.8 -36.37 80.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.35 -59.41 5.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.595 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.7 mp -50.37 -56.8 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.471 ' O ' ' CG1' ' A' ' 20' ' ' VAL . 30.0 m170 -56.66 -17.9 10.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 109.601 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.93 -25.63 32.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.301 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.6 5.35 14.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.502 ' N ' ' O ' ' A' ' 16' ' ' ILE . 5.1 p -51.4 -56.0 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.439 1.087 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.497 ' O ' ' CG2' ' A' ' 21' ' ' THR . 0.6 OUTLIER -69.67 4.28 2.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . 0.442 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.529 0.924 0 O-C-N 124.416 1.072 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.492 0.187 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 9.5 p90 -157.56 64.22 0.48 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -64.81 -58.92 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.575 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -127.37 13.98 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 2.4 mp -89.24 -16.7 8.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.226 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 26.8 t80 -113.24 -10.81 13.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 0.0 110.953 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.9 ttt85 -78.48 -20.4 50.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 1.146 . . . . 0.0 110.269 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -91.45 -16.61 52.39 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.53 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 16.6 mm -83.67 6.66 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.314 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.1 t -79.21 -46.76 23.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.245 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -67.8 -31.49 71.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.5 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.0 t -69.37 -66.06 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.403 ' HA2' HD13 ' A' ' 16' ' ' ILE . . . -46.59 -40.4 11.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.573 1.171 . . . . 0.0 110.986 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 23.3 mttt -66.82 -35.38 79.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 0.74 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.596 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.9 -60.11 4.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.596 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.9 mp -48.42 -57.05 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 33.8 m170 -57.72 -19.9 30.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.6 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.45 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.5 OUTLIER -74.79 -30.68 61.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -127.5 24.11 6.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.187 . . . . 0.0 109.319 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.513 ' N ' ' O ' ' A' ' 16' ' ' ILE . 1.3 p -43.57 -63.8 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 13.1 t -130.81 -35.24 1.45 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 110.382 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.551 1.157 . . . . 0.0 111.006 179.94 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.548 0.213 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -117.88 60.04 0.78 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.404 1.065 . . . . 0.0 110.977 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -82.02 119.63 24.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 0.0 109.621 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.5 t-80 76.33 10.53 2.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 0.0 109.636 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 88.0 mt -108.74 -23.24 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 109.359 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -69.43 -15.24 63.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -69.14 -19.32 64.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.317 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -89.21 -18.08 54.18 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.44 1.088 . . . . 0.0 110.999 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.525 ' O ' ' CG2' ' A' ' 9' ' ' ILE . 11.3 mm -83.06 5.95 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 0.773 . . . . 0.0 109.377 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 24.2 t -78.4 -46.93 24.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.9 m-70 -67.59 -31.43 71.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.634 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.5 ' O ' ' CD1' ' A' ' 16' ' ' ILE . 4.2 t -69.41 -66.02 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.403 ' HA2' HD11 ' A' ' 16' ' ' ILE . . . -46.6 -40.43 11.56 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . 0.404 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 20.9 mttm -66.77 -35.47 80.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 0.747 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.82 -60.08 4.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.404 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ILE . . . . . 0.594 ' N ' ' CG2' ' A' ' 15' ' ' THR . 2.9 mp -48.47 -56.99 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.598 1.186 . . . . 0.0 109.334 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 33.8 m170 -57.81 -19.77 30.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.624 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.1 OUTLIER -74.93 -30.7 61.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.301 179.964 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -127.46 24.11 6.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.512 ' N ' ' O ' ' A' ' 16' ' ' ILE . 1.3 p -43.61 -63.81 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 2.3 t -130.9 -35.15 1.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.031 0 O-C-N 124.526 1.141 . . . . 0.0 110.953 179.979 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.596 ' O ' HG22 ' A' ' 9' ' ' ILE . 10.3 mm . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 5.9 t -81.54 -49.2 18.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.082 . . . . 0.0 109.254 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -68.21 -32.88 73.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.614 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -69.81 -65.54 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.11 -40.76 10.46 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.1 mttp -67.06 -36.41 81.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.43 0.724 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.598 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.09 -59.63 4.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 110.387 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.18 -56.92 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.43 -17.94 9.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 109.686 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.79 -25.8 32.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.46 5.62 14.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.0 p . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.429 ' HA ' HD13 ' A' ' 9' ' ' ILE . 6.9 mm . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.478 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 3.3 t -80.2 -46.76 21.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.6 m-70 -67.58 -31.79 72.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.09 . . . . 0.0 109.589 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.916 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.3 t -69.62 -65.92 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.256 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.46 -38.64 9.44 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.452 1.095 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.478 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 1.1 mptp? -68.49 -36.61 79.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.75 -59.11 5.94 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.517 1.135 . . . . 0.0 110.446 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.916 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.6 mp -50.6 -56.82 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.9 m170 -56.56 -18.0 10.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.66 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.94 -25.64 32.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.231 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 5.47 14.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.3 t -78.62 -46.56 24.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.5 m-70 -68.42 -32.67 72.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.8 t -69.68 -65.51 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.36 -40.19 10.64 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.115 . . . . 0.0 111.02 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 31.4 mttp -67.46 -36.29 80.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 0.0 109.293 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.589 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.47 -59.47 5.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.3 -56.8 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.819 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.7 m170 -56.61 -17.96 10.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.439 1.087 . . . . 0.0 109.592 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -82.94 -25.48 32.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -115.67 5.51 14.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.819 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.535 ' O ' HG22 ' A' ' 9' ' ' ILE . 12.0 mm . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.599 HG13 ' NZ ' ' A' ' 14' ' ' LYS . 37.2 t -78.35 -48.34 22.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.256 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.5 m-70 -65.97 -30.22 70.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.6 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.906 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.5 t -69.91 -66.01 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.02 -39.23 8.85 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.599 ' NZ ' HG13 ' A' ' 10' ' ' VAL . 12.3 mttp -68.22 -36.71 79.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 0.81 . . . . 0.0 109.341 179.917 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.591 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.29 -59.27 5.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 1.127 . . . . 0.0 110.323 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.906 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.59 -56.77 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.815 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.3 m170 -56.67 -17.71 9.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.613 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ttt85 -83.0 -26.03 31.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.268 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.16 4.94 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.815 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.16 . . . . 0.0 109.315 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 9' ' ' ILE . 6.2 mm . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 52.6 t -81.31 -49.57 17.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.36 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 52.5 m-70 -67.66 -32.87 73.86 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.502 1.126 . . . . 0.0 109.622 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.905 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.62 -65.74 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -45.86 -40.52 9.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.43 1.081 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.9 mttm -67.41 -36.36 81.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 0.783 . . . . 0.0 109.349 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.24 -59.46 5.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.357 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.41 -56.81 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.5 -18.03 10.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.658 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -82.89 -25.62 32.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.44 5.21 14.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.375 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.564 ' O ' HG23 ' A' ' 9' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.434 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 34.1 t -79.69 -48.31 20.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.7 m-70 -65.61 -30.37 71.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.559 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -70.11 -65.9 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.69 9.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 110.98 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.434 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 0.6 OUTLIER -67.92 -36.56 80.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 0.79 . . . . 0.0 109.289 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.21 -59.38 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.398 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.46 -56.83 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.817 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.62 -17.88 10.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.548 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.97 -25.72 32.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.31 4.97 14.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.817 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 9' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.8 t -79.4 -45.85 23.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.904 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -68.82 -31.95 71.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.589 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.909 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.0 t -69.87 -65.76 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.18 -40.02 9.96 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.549 1.155 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 24.1 mttm -67.66 -36.42 80.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.25 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.38 -59.44 5.34 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.28 -56.94 2.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.814 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.52 -18.0 10.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.578 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 ttt-85 -82.89 -25.51 32.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 mt -115.46 5.03 14.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 109.242 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.145 . . . . 0.0 109.292 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.646 HD13 ' HB ' ' A' ' 12' ' ' VAL . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.244 -0.651 . . . . 0.0 109.244 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 39.4 t -79.69 -47.95 21.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.2 m170 -65.44 -30.52 71.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.594 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.98 -65.7 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.92 9.66 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.499 1.124 . . . . 0.0 111.108 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 32.9 mttm -67.8 -36.37 80.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.35 -59.41 5.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.37 -56.8 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.66 -17.9 10.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 109.601 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.93 -25.63 32.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.301 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.6 5.35 14.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.1 p . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.439 1.087 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.562 ' O ' HG22 ' A' ' 9' ' ' ILE . 16.6 mm . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.1 t -79.21 -46.76 23.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.245 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -67.8 -31.49 71.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.89 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.0 t -69.37 -66.06 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.59 -40.4 11.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.573 1.171 . . . . 0.0 110.986 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.403 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 23.3 mttt -66.82 -35.38 79.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 0.74 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.596 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.9 -60.11 4.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.89 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.42 -57.05 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.523 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.72 -19.9 30.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.6 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.45 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.5 OUTLIER -74.79 -30.68 61.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -127.5 24.11 6.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.187 . . . . 0.0 109.319 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.523 HG12 ' O ' ' A' ' 17' ' ' HIS . 1.3 p . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ILE . . . . . 0.547 ' O ' HG22 ' A' ' 9' ' ' ILE . 11.3 mm . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 24.2 t -78.4 -46.93 24.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.9 m-70 -67.59 -31.43 71.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.634 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' VAL . . . . . 0.894 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.41 -66.02 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.6 -40.43 11.56 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 20.9 mttm -66.77 -35.47 80.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 0.747 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.82 -60.08 4.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.404 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ILE . . . . . 0.894 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.47 -56.99 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.598 1.186 . . . . 0.0 109.334 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.525 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.81 -19.77 30.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.624 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.1 OUTLIER -74.93 -30.7 61.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.301 179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -127.46 24.11 6.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.525 HG12 ' O ' ' A' ' 17' ' ' HIS . 1.3 p . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 35.3 m-85 . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.487 0.184 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.768 ' HA ' HD13 ' A' ' 5' ' ' ILE . 10.1 p90 -140.51 62.71 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.8 t-80 -107.3 -58.1 1.99 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 109.589 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.433 ' C ' HD12 ' A' ' 5' ' ' ILE . 23.1 p80 -118.44 48.82 1.36 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.768 HD13 ' HA ' ' A' ' 2' ' ' PHE . 2.6 mp -102.77 -19.37 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.293 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 29.8 t80 -94.87 -4.86 46.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.41 -30.03 30.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.544 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -90.29 -16.79 54.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.596 HG22 ' O ' ' A' ' 9' ' ' ILE . 10.3 mm -84.14 7.4 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.316 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 5.9 t -81.54 -49.2 18.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.082 . . . . 0.0 109.254 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -68.21 -32.88 73.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.614 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -69.81 -65.54 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.11 -40.76 10.46 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.1 mttp -67.06 -36.41 81.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.43 0.724 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.598 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.09 -59.63 4.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 110.387 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.18 -56.92 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.43 -17.94 9.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 109.686 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.79 -25.8 32.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.46 5.62 14.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.0 p -51.48 -56.12 6.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.5 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.7 OUTLIER -69.76 4.19 2.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 110.445 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.451 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 6.0 t80 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.565 0.222 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.442 ' O ' ' CD2' ' A' ' 2' ' ' PHE . 8.5 p90 -151.36 66.85 0.89 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 111.019 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 76.4 t60 -76.99 -40.21 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 109.599 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.5 p80 -149.33 21.18 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 16.5 mt -93.24 -16.18 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -107.99 2.44 23.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -79.64 -9.77 59.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.574 1.171 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.901 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -99.41 -28.16 7.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.466 1.104 . . . . 0.0 110.949 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.429 ' HA ' HD13 ' A' ' 9' ' ' ILE . 6.9 mm -69.02 -8.2 9.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.478 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 3.3 t -80.2 -46.76 21.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.6 m-70 -67.58 -31.79 72.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.09 . . . . 0.0 109.589 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.916 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.3 t -69.62 -65.92 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.256 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.46 -38.64 9.44 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.452 1.095 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.478 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 1.1 mptp? -68.49 -36.61 79.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.75 -59.11 5.94 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.517 1.135 . . . . 0.0 110.446 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.916 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.6 mp -50.6 -56.82 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.9 m170 -56.56 -18.0 10.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.66 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.94 -25.64 32.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.231 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 5.47 14.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p -51.43 -56.11 6.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.511 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -69.54 4.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 110.456 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.452 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.985 0 O-C-N 124.41 1.068 . . . . 0.0 110.979 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.545 ' HB3' ' CD1' ' A' ' 2' ' ' PHE . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.476 0.179 . . . . 0.0 110.984 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.549 ' HA ' HD12 ' A' ' 5' ' ' ILE . 7.6 p90 -132.29 104.53 6.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 47.2 m-70 -84.87 -56.84 3.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.634 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 37.0 p-80 -126.04 12.2 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.635 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.549 HD12 ' HA ' ' A' ' 2' ' ' PHE . 2.8 mt -87.24 -16.08 9.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -88.36 -18.6 28.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.442 1.089 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.3 tmm_? -69.71 -18.56 63.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.285 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.848 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -85.95 -22.29 49.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -69.17 -7.77 8.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 0.743 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.3 t -78.62 -46.56 24.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.5 m-70 -68.42 -32.67 72.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.8 t -69.68 -65.51 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.36 -40.19 10.64 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.115 . . . . 0.0 111.02 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 31.4 mttp -67.46 -36.29 80.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 0.0 109.293 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.589 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.47 -59.47 5.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.3 -56.8 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.819 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.7 m170 -56.61 -17.96 10.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.439 1.087 . . . . 0.0 109.592 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -82.94 -25.48 32.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -115.67 5.51 14.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.819 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p -51.42 -55.96 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.497 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -69.65 4.29 1.98 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 110.439 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.443 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 0.0 111.038 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 12.1 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.479 0.181 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 13.8 m-85 -133.98 46.81 2.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 111.041 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' HIS . . . . . 0.4 ' O ' ' NH1' ' A' ' 7' ' ' ARG . 6.2 t-80 -57.84 -66.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -111.81 68.05 0.66 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 109.571 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 28.1 mm -115.89 -81.21 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.286 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -61.11 -15.82 37.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.974 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ARG . . . . . 0.4 ' NH1' ' O ' ' A' ' 3' ' ' HIS . 0.4 OUTLIER -81.03 -21.43 40.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.262 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.54 -19.32 71.48 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 110.995 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.535 ' O ' HG22 ' A' ' 9' ' ' ILE . 12.0 mm -82.96 5.64 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.526 0.78 . . . . 0.0 109.355 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.599 HG13 ' NZ ' ' A' ' 14' ' ' LYS . 37.2 t -78.35 -48.34 22.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.256 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.5 m-70 -65.97 -30.22 70.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.6 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.906 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.5 t -69.91 -66.01 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.02 -39.23 8.85 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.599 ' NZ ' HG13 ' A' ' 10' ' ' VAL . 12.3 mttp -68.22 -36.71 79.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 0.81 . . . . 0.0 109.341 179.917 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.591 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.29 -59.27 5.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 1.127 . . . . 0.0 110.323 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.906 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.59 -56.77 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.815 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.3 m170 -56.67 -17.71 9.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.613 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ttt85 -83.0 -26.03 31.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.268 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.16 4.94 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.815 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p -50.86 -56.01 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.16 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.495 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -57.76 -8.3 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.431 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.517 1.136 . . . . 0.0 110.925 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.538 ' O ' ' CG ' ' A' ' 2' ' ' PHE . 25.0 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.526 0.203 . . . . 0.0 111.016 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.538 ' CG ' ' O ' ' A' ' 1' ' ' PHE . 11.4 m-85 -168.66 -45.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 111.013 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 50.2 t-80 50.92 50.55 18.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.582 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 16.7 m170 68.03 82.76 0.17 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.526 1.141 . . . . 0.0 109.597 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.409 HD12 ' O ' ' A' ' 2' ' ' PHE . 58.5 mt -148.13 -79.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.4 ' N ' HG22 ' A' ' 5' ' ' ILE . 72.9 t80 -76.3 -17.84 59.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 111.061 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -65.32 -21.81 66.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.541 1.151 . . . . 0.0 110.302 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.552 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -88.79 -20.77 45.77 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 9' ' ' ILE . 6.2 mm -83.93 6.94 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 52.6 t -81.31 -49.57 17.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.36 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 52.5 m-70 -67.66 -32.87 73.86 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.502 1.126 . . . . 0.0 109.622 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.905 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.62 -65.74 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -45.86 -40.52 9.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.43 1.081 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.9 mttm -67.41 -36.36 81.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 0.783 . . . . 0.0 109.349 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.24 -59.46 5.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.357 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.41 -56.81 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.5 -18.03 10.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.658 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -82.89 -25.62 32.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.44 5.21 14.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p -50.96 -56.06 5.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.375 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.5 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -57.87 -8.13 0.9 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.419 1.075 . . . . 0.0 110.378 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.441 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.53 0.205 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.643 ' O ' HD12 ' A' ' 5' ' ' ILE . 20.3 m-85 -92.47 -50.07 5.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' HIS . . . . . 0.532 ' O ' ' CG ' ' A' ' 4' ' ' HIS . 0.1 OUTLIER 43.21 65.93 0.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.18 . . . . 0.0 109.551 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.532 ' CG ' ' O ' ' A' ' 3' ' ' HIS . 43.4 p-80 49.74 74.49 0.2 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.643 HD12 ' O ' ' A' ' 2' ' ' PHE . 41.3 mt -135.55 -46.59 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.469 1.106 . . . . 0.0 109.246 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -61.78 -17.82 57.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 111.058 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.72 -11.42 60.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 110.324 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -91.96 -18.41 43.79 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.551 1.157 . . . . 0.0 111.05 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.564 ' O ' HG23 ' A' ' 9' ' ' ILE . 0.2 OUTLIER -83.48 6.72 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.515 0.774 . . . . 0.0 109.324 179.931 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.434 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 34.1 t -79.69 -48.31 20.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.7 m-70 -65.61 -30.37 71.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.559 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -70.11 -65.9 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.69 9.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 110.98 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.434 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 0.6 OUTLIER -67.92 -36.56 80.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 0.79 . . . . 0.0 109.289 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.21 -59.38 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.398 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.46 -56.83 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.817 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.62 -17.88 10.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.548 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.97 -25.72 32.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.31 4.97 14.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.817 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p -50.78 -56.1 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.498 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -54.99 -10.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.396 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.434 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.472 1.107 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.539 ' HB3' ' CE1' ' A' ' 2' ' ' PHE . 17.5 m-85 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.512 0.196 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.539 ' CE1' ' HB3' ' A' ' 1' ' ' PHE . 24.2 p90 38.21 49.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 111.035 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -95.12 22.01 7.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.641 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 2.4 p80 -171.34 33.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 68.2 mt -120.6 -40.99 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.667 ' CE1' ' CG2' ' A' ' 10' ' ' VAL . 19.3 t80 -74.72 -8.05 55.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 111.035 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.78 -19.78 65.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.277 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLY . . . . . 0.894 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -88.42 -40.32 6.47 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 9' ' ' ILE . 0.3 OUTLIER -67.75 -9.24 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.483 0.755 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.667 ' CG2' ' CE1' ' A' ' 6' ' ' PHE . 7.8 t -79.4 -45.85 23.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -68.82 -31.95 71.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.589 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.909 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.0 t -69.87 -65.76 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.18 -40.02 9.96 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.549 1.155 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 24.1 mttm -67.66 -36.42 80.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.25 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.38 -59.44 5.34 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.28 -56.94 2.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.814 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.52 -18.0 10.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.578 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 ttt-85 -82.89 -25.51 32.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 mt -115.46 5.03 14.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 109.242 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p -50.79 -56.02 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.145 . . . . 0.0 109.292 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.51 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -55.35 -9.94 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.379 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.451 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 76.5 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.518 0.199 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' PHE . . . . . 0.46 ' HA ' HD12 ' A' ' 5' ' ' ILE . 43.8 m-85 -115.7 -56.46 2.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 22.1 m-70 65.44 -75.77 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.466 1.104 . . . . 0.0 109.584 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' HIS . . . . . 0.437 ' N ' ' O ' ' A' ' 2' ' ' PHE . 35.0 p80 -156.59 55.41 0.55 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.585 1.178 . . . . 0.0 109.643 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.46 HD12 ' HA ' ' A' ' 2' ' ' PHE . 73.2 mt -98.67 -81.86 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.453 ' N ' HG22 ' A' ' 5' ' ' ILE . 0.4 OUTLIER -80.23 -17.95 50.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.58 -16.26 64.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.316 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -98.08 -18.94 25.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.646 HD13 ' HB ' ' A' ' 12' ' ' VAL . 0.4 OUTLIER -82.84 5.87 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.748 . . . . 0.0 109.244 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 39.4 t -79.69 -47.95 21.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.2 m170 -65.44 -30.52 71.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.594 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.98 -65.7 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.92 9.66 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.499 1.124 . . . . 0.0 111.108 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 32.9 mttm -67.8 -36.37 80.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.35 -59.41 5.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.37 -56.8 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.66 -17.9 10.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 109.601 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.93 -25.63 32.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.301 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.6 5.35 14.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.1 p -51.4 -56.0 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.439 1.087 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.497 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -69.67 4.28 2.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLY . . . . . 0.448 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.529 0.924 0 O-C-N 124.416 1.072 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.492 0.187 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 9.5 p90 -157.56 64.22 0.48 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -64.81 -58.92 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.575 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -127.37 13.98 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 2.4 mp -89.24 -16.7 8.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.226 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 26.8 t80 -113.24 -10.81 13.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 0.0 110.953 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.9 ttt85 -78.48 -20.4 50.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 1.146 . . . . 0.0 110.269 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -91.45 -16.61 52.39 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.562 ' O ' HG22 ' A' ' 9' ' ' ILE . 16.6 mm -83.67 6.66 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.314 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.1 t -79.21 -46.76 23.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.245 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -67.8 -31.49 71.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.89 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.0 t -69.37 -66.06 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.59 -40.4 11.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.573 1.171 . . . . 0.0 110.986 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.403 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 23.3 mttt -66.82 -35.38 79.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 0.74 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.596 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.9 -60.11 4.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.89 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.42 -57.05 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.523 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.72 -19.9 30.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.6 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.45 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.5 OUTLIER -74.79 -30.68 61.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -127.5 24.11 6.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.187 . . . . 0.0 109.319 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.645 HG13 ' H ' ' A' ' 21' ' ' THR . 1.3 p -43.57 -63.8 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.645 ' H ' HG13 ' A' ' 20' ' ' VAL . 13.1 t -130.81 -35.24 1.45 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 110.382 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.551 1.157 . . . . 0.0 111.006 179.94 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.548 0.213 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -117.88 60.04 0.78 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.404 1.065 . . . . 0.0 110.977 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -82.02 119.63 24.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 0.0 109.621 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.5 t-80 76.33 10.53 2.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 0.0 109.636 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 88.0 mt -108.74 -23.24 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 109.359 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -69.43 -15.24 63.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -69.14 -19.32 64.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.317 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -89.21 -18.08 54.18 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.44 1.088 . . . . 0.0 110.999 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.547 ' O ' HG22 ' A' ' 9' ' ' ILE . 11.3 mm -83.06 5.95 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 0.773 . . . . 0.0 109.377 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 24.2 t -78.4 -46.93 24.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.9 m-70 -67.59 -31.43 71.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.634 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.894 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.41 -66.02 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.6 -40.43 11.56 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 20.9 mttm -66.77 -35.47 80.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 0.747 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.82 -60.08 4.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.404 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ILE . . . . . 0.894 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.47 -56.99 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.598 1.186 . . . . 0.0 109.334 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.525 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.81 -19.77 30.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.624 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.1 OUTLIER -74.93 -30.7 61.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.301 179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -127.46 24.11 6.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.642 HG13 ' H ' ' A' ' 21' ' ' THR . 1.3 p -43.61 -63.81 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.642 ' H ' HG13 ' A' ' 20' ' ' VAL . 2.3 t -130.9 -35.15 1.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.031 0 O-C-N 124.526 1.141 . . . . 0.0 110.953 179.979 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.596 ' O ' HG22 ' A' ' 9' ' ' ILE . 10.3 mm . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 5.9 t -81.54 -49.2 18.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.082 . . . . 0.0 109.254 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -68.21 -32.88 73.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.614 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -69.81 -65.54 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.11 -40.76 10.46 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.1 mttp -67.06 -36.41 81.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.43 0.724 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.598 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.09 -59.63 4.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 110.387 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.18 -56.92 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.43 -17.94 9.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 109.686 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.79 -25.8 32.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.46 5.62 14.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.0 p . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.429 ' HA ' HD13 ' A' ' 9' ' ' ILE . 6.9 mm . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.478 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 3.3 t -80.2 -46.76 21.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.6 m-70 -67.58 -31.79 72.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.09 . . . . 0.0 109.589 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.916 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.3 t -69.62 -65.92 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.256 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.46 -38.64 9.44 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.452 1.095 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.478 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 1.1 mptp? -68.49 -36.61 79.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.75 -59.11 5.94 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.517 1.135 . . . . 0.0 110.446 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.916 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.6 mp -50.6 -56.82 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.9 m170 -56.56 -18.0 10.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.66 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.94 -25.64 32.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.231 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 5.47 14.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.3 t -78.62 -46.56 24.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 4.7 m170 -68.42 -32.67 72.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.8 t -69.68 -65.51 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.36 -40.19 10.64 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.115 . . . . 0.0 111.02 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 31.4 mttp -67.46 -36.29 80.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 0.0 109.293 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.589 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.47 -59.47 5.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.3 -56.8 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.819 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.7 m170 -56.61 -17.96 10.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.439 1.087 . . . . 0.0 109.592 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -82.94 -25.48 32.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -115.67 5.51 14.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.819 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.535 ' O ' HG22 ' A' ' 9' ' ' ILE . 12.0 mm . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.599 HG13 ' NZ ' ' A' ' 14' ' ' LYS . 37.2 t -78.35 -48.34 22.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.256 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.5 m-70 -65.97 -30.22 70.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.6 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.906 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.5 t -69.91 -66.01 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.02 -39.23 8.85 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.599 ' NZ ' HG13 ' A' ' 10' ' ' VAL . 12.3 mttp -68.22 -36.71 79.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 0.81 . . . . 0.0 109.341 179.917 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.591 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.29 -59.27 5.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 1.127 . . . . 0.0 110.323 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.906 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.59 -56.77 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.815 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.3 m170 -56.67 -17.71 9.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.613 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ttt85 -83.0 -26.03 31.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.268 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.16 4.94 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.815 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.16 . . . . 0.0 109.315 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 9' ' ' ILE . 6.2 mm . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 52.6 t -81.31 -49.57 17.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.36 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 52.5 m-70 -67.66 -32.87 73.86 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.502 1.126 . . . . 0.0 109.622 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.905 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.62 -65.74 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -45.86 -40.52 9.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.43 1.081 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.9 mttm -67.41 -36.36 81.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 0.783 . . . . 0.0 109.349 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.24 -59.46 5.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.357 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.41 -56.81 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.5 -18.03 10.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.658 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -82.89 -25.62 32.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.44 5.21 14.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.375 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.564 ' O ' HG23 ' A' ' 9' ' ' ILE . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.434 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 34.1 t -79.69 -48.31 20.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.7 m-70 -65.61 -30.37 71.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.559 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -70.11 -65.9 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.69 9.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 110.98 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.434 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 0.6 OUTLIER -67.92 -36.56 80.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 0.79 . . . . 0.0 109.289 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.21 -59.38 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.398 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.46 -56.83 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.817 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.62 -17.88 10.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.548 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.97 -25.72 32.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.31 4.97 14.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.817 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 9' ' ' ILE . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.8 t -79.4 -45.85 23.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.904 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -68.82 -31.95 71.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.589 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.909 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.0 t -69.87 -65.76 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.18 -40.02 9.96 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.549 1.155 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 24.1 mttm -67.66 -36.42 80.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.25 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.38 -59.44 5.34 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.28 -56.94 2.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.814 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.52 -18.0 10.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.578 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 ttt-85 -82.89 -25.51 32.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 mt -115.46 5.03 14.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 109.242 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.145 . . . . 0.0 109.292 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.646 HD13 ' HB ' ' A' ' 12' ' ' VAL . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.244 -0.651 . . . . 0.0 109.244 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 39.4 t -79.69 -47.95 21.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.2 m170 -65.44 -30.52 71.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.594 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.98 -65.7 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.92 9.66 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.499 1.124 . . . . 0.0 111.108 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 32.9 mttm -67.8 -36.37 80.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.35 -59.41 5.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.37 -56.8 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.66 -17.9 10.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 109.601 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.93 -25.63 32.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.301 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.6 5.35 14.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.1 p . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.439 1.087 . . . . 0.0 109.332 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.562 ' O ' HG22 ' A' ' 9' ' ' ILE . 16.6 mm . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.1 t -79.21 -46.76 23.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.245 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -67.8 -31.49 71.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.89 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.0 t -69.37 -66.06 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.59 -40.4 11.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.573 1.171 . . . . 0.0 110.986 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.403 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 23.3 mttt -66.82 -35.38 79.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 0.74 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.596 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.9 -60.11 4.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.89 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.42 -57.05 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.523 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.72 -19.9 30.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.6 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.45 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.5 OUTLIER -74.79 -30.68 61.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -127.5 24.11 6.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.187 . . . . 0.0 109.319 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.523 HG12 ' O ' ' A' ' 17' ' ' HIS . 1.3 p . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . 0.547 ' O ' HG22 ' A' ' 9' ' ' ILE . 11.3 mm . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 24.2 t -78.4 -46.93 24.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.9 m-70 -67.59 -31.43 71.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.634 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . 0.894 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.41 -66.02 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.6 -40.43 11.56 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 20.9 mttm -66.77 -35.47 80.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 0.747 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.82 -60.08 4.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.404 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ILE . . . . . 0.894 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.47 -56.99 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.598 1.186 . . . . 0.0 109.334 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.525 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.81 -19.77 30.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.624 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.1 OUTLIER -74.93 -30.7 61.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.301 179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -127.46 24.11 6.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.525 HG12 ' O ' ' A' ' 17' ' ' HIS . 1.3 p . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 35.3 m-85 . . . . . 0 N--CA 1.452 -0.344 0 CA-C-O 120.487 0.184 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.768 ' HA ' HD13 ' A' ' 5' ' ' ILE . 10.1 p90 -140.51 62.71 1.48 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.463 1.102 . . . . 0.0 111.022 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 29.8 t-80 -107.3 -58.1 1.99 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 109.589 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.433 ' C ' HD12 ' A' ' 5' ' ' ILE . 23.1 p80 -118.44 48.82 1.36 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.536 1.148 . . . . 0.0 109.608 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.768 HD13 ' HA ' ' A' ' 2' ' ' PHE . 2.6 mp -102.77 -19.37 6.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.293 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 29.8 t80 -94.87 -4.86 46.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.41 -30.03 30.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.102 . . . . 0.0 110.267 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.544 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -90.29 -16.79 54.95 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.514 1.134 . . . . 0.0 111.05 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.596 HG22 ' O ' ' A' ' 9' ' ' ILE . 10.3 mm -84.14 7.4 1.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.514 0.773 . . . . 0.0 109.316 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 5.9 t -81.54 -49.2 18.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.432 1.082 . . . . 0.0 109.254 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -68.21 -32.88 73.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 109.614 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -69.81 -65.54 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.313 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.11 -40.76 10.46 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.1 mttp -67.06 -36.41 81.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.43 0.724 . . . . 0.0 109.31 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.598 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.09 -59.63 4.99 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.509 1.131 . . . . 0.0 110.387 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.18 -56.92 2.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.43 -17.94 9.65 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 109.686 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.79 -25.8 32.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 110.357 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.46 5.62 14.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 0.0 109.326 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.0 p -51.48 -56.12 6.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 109.316 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.5 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.7 OUTLIER -69.76 4.19 2.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 110.445 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.451 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.506 1.129 . . . . 0.0 111.016 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 6.0 t80 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.565 0.222 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.442 ' O ' ' CD2' ' A' ' 2' ' ' PHE . 8.5 p90 -151.36 66.85 0.89 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 111.019 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 76.4 t60 -76.99 -40.21 47.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.13 . . . . 0.0 109.599 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.5 p80 -149.33 21.18 0.95 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 109.578 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 16.5 mt -93.24 -16.18 7.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -107.99 2.44 23.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -79.64 -9.77 59.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.574 1.171 . . . . 0.0 110.277 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.901 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -99.41 -28.16 7.72 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.466 1.104 . . . . 0.0 110.949 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.429 ' HA ' HD13 ' A' ' 9' ' ' ILE . 6.9 mm -69.02 -8.2 9.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.455 0.738 . . . . 0.0 109.29 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.478 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 3.3 t -80.2 -46.76 21.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.456 1.098 . . . . 0.0 109.328 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.6 m-70 -67.58 -31.79 72.09 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.445 1.09 . . . . 0.0 109.589 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.916 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.3 t -69.62 -65.92 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 0.0 109.256 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.46 -38.64 9.44 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.452 1.095 . . . . 0.0 111.003 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.478 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 1.1 mptp? -68.49 -36.61 79.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.546 0.792 . . . . 0.0 109.323 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.75 -59.11 5.94 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.517 1.135 . . . . 0.0 110.446 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.916 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.6 mp -50.6 -56.82 3.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.453 1.096 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.82 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.9 m170 -56.56 -18.0 10.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.66 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.94 -25.64 32.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.231 -179.918 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.61 5.47 14.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.348 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.82 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p -51.43 -56.11 6.33 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.511 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -69.54 4.26 1.94 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.472 1.108 . . . . 0.0 110.456 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.452 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.985 0 O-C-N 124.41 1.068 . . . . 0.0 110.979 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.545 ' HB3' ' CD1' ' A' ' 2' ' ' PHE . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.476 0.179 . . . . 0.0 110.984 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.549 ' HA ' HD12 ' A' ' 5' ' ' ILE . 7.6 p90 -132.29 104.53 6.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 111.031 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 47.2 m-70 -84.87 -56.84 3.37 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.484 1.115 . . . . 0.0 109.634 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 37.0 p-80 -126.04 12.2 7.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.635 179.92 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.549 HD12 ' HA ' ' A' ' 2' ' ' PHE . 2.8 mt -87.24 -16.08 9.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.464 1.103 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -88.36 -18.6 28.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.442 1.089 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 2.3 tmm_? -69.71 -18.56 63.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.551 1.157 . . . . 0.0 110.285 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.848 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -85.95 -22.29 49.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -69.17 -7.77 8.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.462 0.743 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 7.3 t -78.62 -46.56 24.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.12 . . . . 0.0 109.316 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 4.7 m170 -68.42 -32.67 72.87 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.531 1.144 . . . . 0.0 109.613 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.896 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.8 t -69.68 -65.51 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.475 1.109 . . . . 0.0 109.287 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.36 -40.19 10.64 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.485 1.115 . . . . 0.0 111.02 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 31.4 mttp -67.46 -36.29 80.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 0.77 . . . . 0.0 109.293 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.589 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.47 -59.47 5.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.353 -179.923 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.896 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.3 -56.8 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.296 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.819 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.7 m170 -56.61 -17.96 10.39 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.439 1.087 . . . . 0.0 109.592 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -82.94 -25.48 32.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.1 mp -115.67 5.51 14.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.446 1.091 . . . . 0.0 109.281 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.819 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p -51.42 -55.96 6.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.531 1.144 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.497 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -69.65 4.29 1.98 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.442 1.089 . . . . 0.0 110.439 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.443 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.988 0 O-C-N 124.526 1.141 . . . . 0.0 111.038 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 12.1 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.479 0.181 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 13.8 m-85 -133.98 46.81 2.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 111.041 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . 0.4 ' O ' ' NH1' ' A' ' 7' ' ' ARG . 6.2 t-80 -57.84 -66.64 0.44 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.637 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -111.81 68.05 0.66 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.458 1.099 . . . . 0.0 109.571 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 28.1 mm -115.89 -81.21 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.286 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -61.11 -15.82 37.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 110.974 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . 0.4 ' NH1' ' O ' ' A' ' 3' ' ' HIS . 0.4 OUTLIER -81.03 -21.43 40.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 110.262 179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -79.54 -19.32 71.48 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.484 1.115 . . . . 0.0 110.995 179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.535 ' O ' HG22 ' A' ' 9' ' ' ILE . 12.0 mm -82.96 5.64 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.526 0.78 . . . . 0.0 109.355 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.599 HG13 ' NZ ' ' A' ' 14' ' ' LYS . 37.2 t -78.35 -48.34 22.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.524 1.14 . . . . 0.0 109.256 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.5 m-70 -65.97 -30.22 70.74 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.545 1.153 . . . . 0.0 109.6 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.906 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.5 t -69.91 -66.01 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.02 -39.23 8.85 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.5 1.125 . . . . 0.0 111.032 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.599 ' NZ ' HG13 ' A' ' 10' ' ' VAL . 12.3 mttp -68.22 -36.71 79.94 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 0.81 . . . . 0.0 109.341 179.917 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.591 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.29 -59.27 5.59 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 1.127 . . . . 0.0 110.323 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.906 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.59 -56.77 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.141 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.815 ' O ' HG12 ' A' ' 20' ' ' VAL . 29.3 m170 -56.67 -17.71 9.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 0.0 109.613 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ttt85 -83.0 -26.03 31.65 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.534 1.146 . . . . 0.0 110.268 -179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.16 4.94 14.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.27 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.815 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p -50.86 -56.01 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.16 . . . . 0.0 109.315 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.495 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -57.76 -8.3 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.422 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.431 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.012 0 O-C-N 124.517 1.136 . . . . 0.0 110.925 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.538 ' O ' ' CG ' ' A' ' 2' ' ' PHE . 25.0 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.526 0.203 . . . . 0.0 111.016 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.538 ' CG ' ' O ' ' A' ' 1' ' ' PHE . 11.4 m-85 -168.66 -45.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 111.013 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 50.2 t-80 50.92 50.55 18.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.433 1.083 . . . . 0.0 109.582 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 16.7 m170 68.03 82.76 0.17 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.526 1.141 . . . . 0.0 109.597 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.409 HD12 ' O ' ' A' ' 2' ' ' PHE . 58.5 mt -148.13 -79.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.564 1.165 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.4 ' N ' HG22 ' A' ' 5' ' ' ILE . 72.9 t80 -76.3 -17.84 59.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.122 . . . . 0.0 111.061 179.936 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -65.32 -21.81 66.75 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.541 1.151 . . . . 0.0 110.302 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.552 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -88.79 -20.77 45.77 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.429 1.08 . . . . 0.0 111.021 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.57 ' O ' HG22 ' A' ' 9' ' ' ILE . 6.2 mm -83.93 6.94 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.485 0.756 . . . . 0.0 109.298 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 52.6 t -81.31 -49.57 17.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.417 1.073 . . . . 0.0 109.36 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 52.5 m-70 -67.66 -32.87 73.86 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.502 1.126 . . . . 0.0 109.622 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.905 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.62 -65.74 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -45.86 -40.52 9.53 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.43 1.081 . . . . 0.0 111.033 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 27.9 mttm -67.41 -36.36 81.11 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.532 0.783 . . . . 0.0 109.349 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.24 -59.46 5.28 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.485 1.115 . . . . 0.0 110.357 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.905 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.41 -56.81 3.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.293 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.5 -18.03 10.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.658 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -82.89 -25.62 32.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.121 . . . . 0.0 110.296 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.44 5.21 14.47 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.266 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p -50.96 -56.06 5.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.52 1.137 . . . . 0.0 109.375 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.5 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -57.87 -8.13 0.9 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.419 1.075 . . . . 0.0 110.378 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.441 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.033 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.53 0.205 . . . . 0.0 111.046 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.643 ' O ' HD12 ' A' ' 5' ' ' ILE . 20.3 m-85 -92.47 -50.07 5.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 111.003 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . 0.532 ' O ' ' CG ' ' A' ' 4' ' ' HIS . 0.1 OUTLIER 43.21 65.93 0.88 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.18 . . . . 0.0 109.551 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.532 ' CG ' ' O ' ' A' ' 3' ' ' HIS . 43.4 p-80 49.74 74.49 0.2 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.434 1.084 . . . . 0.0 109.635 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.643 HD12 ' O ' ' A' ' 2' ' ' PHE . 41.3 mt -135.55 -46.59 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.469 1.106 . . . . 0.0 109.246 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 62.4 t80 -61.78 -17.82 57.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 0.0 111.058 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -73.72 -11.42 60.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.446 1.092 . . . . 0.0 110.324 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -91.96 -18.41 43.79 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.551 1.157 . . . . 0.0 111.05 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.564 ' O ' HG23 ' A' ' 9' ' ' ILE . 0.2 OUTLIER -83.48 6.72 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.515 0.774 . . . . 0.0 109.324 179.931 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.434 ' O ' ' CD ' ' A' ' 14' ' ' LYS . 34.1 t -79.69 -48.31 20.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.334 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 66.7 m-70 -65.61 -30.37 71.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.449 1.093 . . . . 0.0 109.559 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.1 t -70.11 -65.9 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.69 9.47 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.454 1.096 . . . . 0.0 110.98 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.434 ' CD ' ' O ' ' A' ' 10' ' ' VAL . 0.6 OUTLIER -67.92 -36.56 80.38 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.543 0.79 . . . . 0.0 109.289 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.592 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.21 -59.38 5.4 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.398 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.46 -56.83 3.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.817 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.62 -17.88 10.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.548 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -82.97 -25.72 32.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 0.0 110.283 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -115.31 4.97 14.54 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.817 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.8 p -50.78 -56.1 5.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.571 1.169 . . . . 0.0 109.296 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.498 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -54.99 -10.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.396 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.434 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.044 0 O-C-N 124.472 1.107 . . . . 0.0 111.04 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.539 ' HB3' ' CE1' ' A' ' 2' ' ' PHE . 17.5 m-85 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.512 0.196 . . . . 0.0 111.014 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.539 ' CE1' ' HB3' ' A' ' 1' ' ' PHE . 24.2 p90 38.21 49.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 111.035 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -95.12 22.01 7.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.494 1.121 . . . . 0.0 109.641 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 2.4 p80 -171.34 33.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.584 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 68.2 mt -120.6 -40.99 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.667 ' CE1' ' CG2' ' A' ' 10' ' ' VAL . 19.3 t80 -74.72 -8.05 55.21 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 111.035 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.78 -19.78 65.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.277 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . 0.894 ' O ' HG23 ' A' ' 12' ' ' VAL . . . -88.42 -40.32 6.47 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.498 1.124 . . . . 0.0 110.979 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 9' ' ' ILE . 0.3 OUTLIER -67.75 -9.24 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.483 0.755 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.667 ' CG2' ' CE1' ' A' ' 6' ' ' PHE . 7.8 t -79.4 -45.85 23.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.328 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 56.7 m-70 -68.82 -31.95 71.3 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.589 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.909 ' O ' HD12 ' A' ' 16' ' ' ILE . 5.0 t -69.87 -65.76 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 109.326 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.18 -40.02 9.96 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.549 1.155 . . . . 0.0 111.013 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 24.1 mttm -67.66 -36.42 80.7 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.25 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.38 -59.44 5.34 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.909 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.28 -56.94 2.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.528 1.142 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.814 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.2 m170 -56.52 -18.0 10.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.578 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 ttt-85 -82.89 -25.51 32.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 110.311 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 mt -115.46 5.03 14.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 109.242 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.814 HG12 ' O ' ' A' ' 17' ' ' HIS . 4.9 p -50.79 -56.02 5.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.533 1.145 . . . . 0.0 109.292 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.51 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -55.35 -9.94 0.53 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.379 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.451 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.465 1.103 . . . . 0.0 111.013 179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 76.5 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.518 0.199 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . 0.46 ' HA ' HD12 ' A' ' 5' ' ' ILE . 43.8 m-85 -115.7 -56.46 2.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.46 1.1 . . . . 0.0 111.014 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 22.1 m-70 65.44 -75.77 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.466 1.104 . . . . 0.0 109.584 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . 0.437 ' N ' ' O ' ' A' ' 2' ' ' PHE . 29.1 p-80 -156.59 55.41 0.55 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.585 1.178 . . . . 0.0 109.643 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.46 HD12 ' HA ' ' A' ' 2' ' ' PHE . 73.2 mt -98.67 -81.86 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.453 ' N ' HG22 ' A' ' 5' ' ' ILE . 0.4 OUTLIER -80.23 -17.95 50.86 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.134 . . . . 0.0 110.947 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.58 -16.26 64.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.14 . . . . 0.0 110.316 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -98.08 -18.94 25.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.468 1.105 . . . . 0.0 111.005 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.646 HD13 ' HB ' ' A' ' 12' ' ' VAL . 0.4 OUTLIER -82.84 5.87 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.471 0.748 . . . . 0.0 109.244 -179.952 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 39.4 t -79.69 -47.95 21.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.451 1.094 . . . . 0.0 109.268 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.2 m170 -65.44 -30.52 71.33 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.594 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.902 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.98 -65.7 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.327 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.1 -39.92 9.66 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.499 1.124 . . . . 0.0 111.108 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 32.9 mttm -67.8 -36.37 80.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.595 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -58.35 -59.41 5.39 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 110.391 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.902 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.7 mp -50.37 -56.8 3.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 109.32 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.818 ' O ' HG12 ' A' ' 20' ' ' VAL . 30.0 m170 -56.66 -17.9 10.36 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.441 1.088 . . . . 0.0 109.601 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -82.93 -25.63 32.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 110.301 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.6 5.35 14.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 109.22 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.818 HG12 ' O ' ' A' ' 17' ' ' HIS . 5.1 p -51.4 -56.0 6.6 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.439 1.087 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.497 ' H ' HG13 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -69.67 4.28 2.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 0.0 110.397 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . 0.448 ' H ' ' C ' ' A' ' 20' ' ' VAL . . . . . . . . 0 CA--C 1.529 0.924 0 O-C-N 124.416 1.072 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.492 0.187 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 9.5 p90 -157.56 64.22 0.48 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.476 1.11 . . . . 0.0 110.959 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -64.81 -58.92 4.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 0.0 109.575 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 7.8 p80 -127.37 13.98 7.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.484 1.115 . . . . 0.0 109.585 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 2.4 mp -89.24 -16.7 8.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.226 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 26.8 t80 -113.24 -10.81 13.31 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.543 1.152 . . . . 0.0 110.953 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 38.9 ttt85 -78.48 -20.4 50.98 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.534 1.146 . . . . 0.0 110.269 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -91.45 -16.61 52.39 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.562 ' O ' HG22 ' A' ' 9' ' ' ILE . 16.6 mm -83.67 6.66 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.534 0.785 . . . . 0.0 109.314 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 8.1 t -79.21 -46.76 23.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.527 1.142 . . . . 0.0 109.245 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.2 m-70 -67.8 -31.49 71.39 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 1.137 . . . . 0.0 109.659 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.89 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.0 t -69.37 -66.06 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.358 179.939 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.59 -40.4 11.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.573 1.171 . . . . 0.0 110.986 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.403 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 23.3 mttt -66.82 -35.38 79.92 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.457 0.74 . . . . 0.0 109.332 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.596 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.9 -60.11 4.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.14 . . . . 0.0 110.395 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.89 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.42 -57.05 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.523 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.72 -19.9 30.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.6 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.45 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.5 OUTLIER -74.79 -30.68 61.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 110.326 179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -127.5 24.11 6.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.6 1.187 . . . . 0.0 109.319 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.645 HG13 ' H ' ' A' ' 21' ' ' THR . 1.3 p -43.57 -63.8 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.645 ' H ' HG13 ' A' ' 20' ' ' VAL . 13.1 t -130.81 -35.24 1.45 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.436 1.085 . . . . 0.0 110.382 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 O-C-N 124.551 1.157 . . . . 0.0 111.006 179.94 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 CA-C-O 120.548 0.213 . . . . 0.0 111.02 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -117.88 60.04 0.78 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.404 1.065 . . . . 0.0 110.977 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -82.02 119.63 24.23 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.432 1.083 . . . . 0.0 109.621 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' HIS . . . . . . . . . . . . . 1.5 t-80 76.33 10.53 2.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.159 . . . . 0.0 109.636 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . . . . . . . . . 88.0 mt -108.74 -23.24 4.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.528 1.142 . . . . 0.0 109.359 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -69.43 -15.24 63.24 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.498 1.124 . . . . 0.0 110.959 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -69.14 -19.32 64.02 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 110.317 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -89.21 -18.08 54.18 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.44 1.088 . . . . 0.0 110.999 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.547 ' O ' HG22 ' A' ' 9' ' ' ILE . 11.3 mm -83.06 5.95 1.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 0.773 . . . . 0.0 109.377 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 24.2 t -78.4 -46.93 24.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.563 1.164 . . . . 0.0 109.337 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 60.9 m-70 -67.59 -31.43 71.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 0.0 109.634 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.894 ' O ' HD12 ' A' ' 16' ' ' ILE . 4.2 t -69.41 -66.02 0.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -46.6 -40.43 11.56 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.473 1.108 . . . . 0.0 110.948 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 18' ' ' ARG . 20.9 mttm -66.77 -35.47 80.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.47 0.747 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.594 ' CG2' ' N ' ' A' ' 16' ' ' ILE . 0.5 OUTLIER -59.82 -60.08 4.41 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.127 . . . . 0.0 110.404 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ILE . . . . . 0.894 HD12 ' O ' ' A' ' 12' ' ' VAL . 2.9 mp -48.47 -56.99 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.598 1.186 . . . . 0.0 109.334 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.525 ' O ' HG12 ' A' ' 20' ' ' VAL . 33.8 m170 -57.81 -19.77 30.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 109.624 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.1 OUTLIER -74.93 -30.7 61.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.479 1.112 . . . . 0.0 110.301 179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -127.46 24.11 6.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.555 1.16 . . . . 0.0 109.297 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.642 HG13 ' H ' ' A' ' 21' ' ' THR . 1.3 p -43.61 -63.81 0.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.642 ' H ' HG13 ' A' ' 20' ' ' VAL . 2.3 t -130.9 -35.15 1.43 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 110.366 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.031 0 O-C-N 124.526 1.141 . . . . 0.0 110.953 179.979 . . . . . . . . 0 0 . 1 stop_ save_