data_1mxq_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 1mxq _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.93 8.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.5 m -68.62 -22.49 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.969 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.81 -23.78 58.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.428 ' HA ' ' CD1' ' A' ' 8' ' ' ILE . 0.5 OUTLIER -71.2 -27.08 63.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.51 -30.41 70.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.7 -20.48 59.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.428 ' CD1' ' HA ' ' A' ' 5' ' ' ASP . 24.5 mt -75.62 -24.42 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.85 -37.42 60.96 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.49 ' N ' ' CD2' ' A' ' 10' ' ' LEU . 1.1 mt -72.72 -33.1 66.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.6 m -73.01 -18.71 61.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.4 tptt -68.03 -23.95 65.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.15 -27.06 63.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.51 -30.38 70.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.72 -20.46 59.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 111.017 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 13.2 mt -75.63 -24.34 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.84 -44.1 63.65 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.452 ' CD2' ' HG2' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.04 -42.51 57.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 0.752 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' MET . . . . . 0.452 ' HG2' ' CD2' ' A' ' 10' ' ' LEU . 60.7 mmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -69.13 -21.75 64.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 110.046 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 tppp? -73.84 -23.99 59.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.432 ' HA ' ' CD1' ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.14 -27.09 63.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.53 -30.35 70.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.8 -20.45 59.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.986 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.432 ' CD1' ' HA ' ' A' ' 5' ' ' ASP . 26.2 mt -75.61 -24.39 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.555 1.16 . . . . 0.0 109.337 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.38 -46.14 57.66 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.477 1.11 . . . . 0.0 110.996 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -42.47 57.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 0.786 . . . . 0.0 109.253 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 2.1 ttm . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.983 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -20.78 60.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.053 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -60.05 -23.96 64.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.05 -27.18 63.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.4 -30.45 70.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -20.52 59.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 111.02 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 20.6 mt -75.56 -24.42 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.13 -43.12 65.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.488 1.117 . . . . 0.0 111.003 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -42.58 57.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.771 . . . . 0.0 109.303 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 111.009 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.63 -19.74 62.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 110.038 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.8 tttt -63.54 -23.95 67.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.348 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -71.1 -27.03 63.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.56 -30.38 70.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.73 -20.45 59.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 17.3 mm -75.63 -24.43 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.72 -45.33 53.29 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.87 -42.54 57.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 t -72.11 -21.44 61.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.976 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -64.21 -23.66 67.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.16 . . . . 0.0 109.325 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.27 -27.05 63.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.53 -30.46 70.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -20.47 59.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.6 mm -75.65 -24.36 16.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.291 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.97 -46.97 49.36 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.81 -42.51 57.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.334 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 1.9 ttm . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.994 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.62 5.49 20.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 110.034 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.5 tmtt? -74.98 -24.16 58.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.466 ' HA ' ' CD1' ' A' ' 8' ' ' ILE . 1.4 m-20 -71.15 -26.87 63.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.66 -30.43 70.72 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.73 -20.49 59.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.952 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.466 ' CD1' ' HA ' ' A' ' 5' ' ' ASP . 28.5 mt -75.57 -24.44 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.291 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.15 -43.59 89.44 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.528 1.142 . . . . 0.0 110.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -42.51 57.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 111.047 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.79 8.9 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -83.22 5.42 23.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.016 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.0 tptt -74.8 -23.92 58.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.163 . . . . 0.0 109.301 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.24 -26.97 63.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.66 -30.37 70.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.78 -20.41 59.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 110.993 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 8.2 mt -75.66 -24.41 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -72.27 -41.94 51.53 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.98 -42.49 57.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 3.1 mmt . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 110.98 179.978 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.07 8.64 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.97 -12.09 61.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.036 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.94 -25.31 62.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.315 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -69.41 -27.46 65.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.86 -30.44 70.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.21 -20.95 60.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 111.021 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.6 mp -75.59 -24.2 16.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.08 -36.28 51.81 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -42.52 56.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 0.749 . . . . 0.0 109.28 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.44 -17.3 60.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.55 -25.37 67.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 -69.0 -27.55 65.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.79 -30.46 70.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.26 -20.86 60.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 111.018 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 1.6 mp -75.58 -24.25 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.2 -44.0 77.77 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.489 1.118 . . . . 0.0 111.051 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.02 -42.55 57.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 0.738 . . . . 0.0 109.259 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 32.6 ttm . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 111.003 179.983 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -28.88 8.79 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 110.996 -179.196 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.99 5.82 27.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.005 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.419 ' HG3' ' N ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER -60.58 -29.17 69.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 179.961 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.419 ' N ' ' HG3' ' A' ' 4' ' ' LYS . 0.4 OUTLIER -68.34 -26.87 65.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.4 -30.51 70.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.77 -20.43 59.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.989 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 19.2 mt -75.59 -24.41 17.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.19 -39.39 52.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.478 1.111 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.9 -42.65 57.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 19.5 mmm . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.988 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.07 8.64 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -71.09 -21.22 62.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.9 tmtt? -61.3 -24.05 66.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.22 -26.87 63.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.61 -30.44 70.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.68 -20.62 59.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.965 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 4.7 mt -75.71 -23.97 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -66.57 -41.36 94.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.499 1.124 . . . . 0.0 111.03 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.546 ' CD1' ' N ' ' A' ' 11' ' ' MET . 0.0 OUTLIER -75.08 -53.3 9.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.358 179.92 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' MET . . . . . 0.546 ' N ' ' CD1' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.84 8.86 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.95 -21.54 62.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.73 -24.19 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -27.33 63.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.43 -30.48 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -19.4 59.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 111.021 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 12.8 mm -75.89 -25.79 17.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.83 -40.12 58.43 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.556 ' CD1' ' N ' ' A' ' 11' ' ' MET . 4.4 pp -75.36 -51.09 13.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 0.738 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' MET . . . . . 0.556 ' N ' ' CD1' ' A' ' 10' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 0.404 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 18.2 Cg_endo -74.98 -28.55 9.1 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.99 6.99 22.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.998 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.4 ttpm? -75.07 -31.09 61.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.456 ' CG ' ' N ' ' A' ' 6' ' ' ALA . 10.1 p-10 -71.68 -51.91 20.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 5' ' ' ASP . . . -56.68 -26.5 56.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.49 -22.56 57.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 6.7 mt -75.56 -23.78 16.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -72.27 -33.26 61.89 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.55 1.156 . . . . 0.0 111.005 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -74.97 -42.56 57.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 0.723 . . . . 0.0 109.334 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.117 . . . . 0.0 110.975 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . 0.494 ' O ' ' CG ' ' A' ' 4' ' ' LYS . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 0.406 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 18.4 Cg_endo -74.98 -28.88 8.82 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.02 7.15 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.013 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.494 ' CG ' ' O ' ' A' ' 1' ' ' PCA . 0.0 OUTLIER -73.25 -36.75 66.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.452 ' OD2' ' N ' ' A' ' 6' ' ' ALA . 2.2 p30 -64.38 -51.9 60.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.452 ' N ' ' OD2' ' A' ' 5' ' ' ASP . . . -56.41 -26.25 52.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.17 -23.17 57.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.0 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 21.6 mm -75.61 -23.32 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.66 -40.42 90.31 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.02 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.55 ' CD1' ' N ' ' A' ' 11' ' ' MET . 0.0 OUTLIER -75.11 -53.37 8.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 0.775 . . . . 0.0 109.291 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' MET . . . . . 0.55 ' N ' ' CD1' ' A' ' 10' ' ' LEU . 2.7 mmm . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.994 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -29.04 8.68 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.34 6.28 23.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.018 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.8 tttt -58.33 -23.9 58.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.11 -27.05 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.48 -30.48 70.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.73 -20.39 59.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 8.1 mt -75.61 -24.44 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.2 -41.77 85.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.57 1.169 . . . . 0.0 111.024 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.425 ' CD2' ' SD ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.57 -42.5 58.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 0.778 . . . . 0.0 109.268 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' MET . . . . . 0.425 ' SD ' ' CD2' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.993 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.97 8.74 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.46 -21.33 35.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.002 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 11.1 mttp -56.34 -24.04 41.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.92 -27.25 63.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.31 -30.5 70.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -74.64 -20.51 59.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 111.037 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 4.8 mt -75.58 -24.39 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.299 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.0 -27.69 68.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.545 1.153 . . . . 0.0 111.021 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.493 ' CD2' ' SD ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.01 -42.57 57.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 0.757 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' MET . . . . . 0.493 ' SD ' ' CD2' ' A' ' 10' ' ' LEU . 1.2 mpp? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.97 8.74 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 85.9 p -77.58 -33.33 53.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -58.05 -24.61 59.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.32 -33.57 65.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.16 -29.84 67.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -75.16 -20.16 59.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.987 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 44.4 mm -75.74 -24.56 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.02 -39.12 74.24 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.493 1.121 . . . . 0.0 110.972 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.495 ' N ' ' CD2' ' A' ' 10' ' ' LEU . 1.1 mt -70.98 -33.08 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 0.77 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.971 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.91 8.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.79 -13.92 59.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.952 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -70.87 -24.02 62.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.331 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.439 ' HA ' ' CD1' ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.42 -27.26 63.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.44 -30.48 70.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.15 -19.32 59.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 111.047 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . 0.439 ' CD1' ' HA ' ' A' ' 5' ' ' ASP . 17.5 mt -75.9 -25.86 17.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.76 -40.16 58.71 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.488 1.118 . . . . 0.0 110.973 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.554 ' CD1' ' N ' ' A' ' 11' ' ' MET . 4.4 pp -75.35 -51.09 13.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' MET . . . . . 0.554 ' N ' ' CD1' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 111.004 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.94 8.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.91 6.53 18.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.996 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 8.9 mmpt? -75.17 -35.54 61.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.456 ' CG ' ' N ' ' A' ' 6' ' ' ALA . 10.7 p-10 -64.05 -51.97 61.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 5' ' ' ASP . . . -56.43 -26.24 52.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.19 -23.02 57.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 111.042 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 21.7 mm -75.62 -23.65 16.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.32 -40.6 69.65 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.545 1.153 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.515 ' N ' ' CD2' ' A' ' 10' ' ' LEU . 1.1 mt -69.05 -33.09 73.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 0.741 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.441 1.088 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.93 8.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.5 m -68.62 -22.49 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.969 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.81 -23.78 58.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.988 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.5 OUTLIER -71.2 -27.08 63.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.51 -30.41 70.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.7 -20.48 59.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.988 HD12 ' HA ' ' A' ' 5' ' ' ASP . 24.5 mt -75.62 -24.42 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.85 -37.42 60.96 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.771 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.1 mt -72.72 -33.1 66.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.6 m -73.01 -18.71 61.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.4 tptt -68.03 -23.95 65.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.901 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.3 OUTLIER -71.15 -27.06 63.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.51 -30.38 70.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.72 -20.46 59.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 111.017 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.901 HD12 ' HA ' ' A' ' 5' ' ' ASP . 13.2 mt -75.63 -24.34 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.84 -44.1 63.65 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.64 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.04 -42.51 57.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 0.752 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.64 ' N ' HD23 ' A' ' 10' ' ' LEU . 60.7 mmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -69.13 -21.75 64.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 110.046 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 tppp? -73.84 -23.99 59.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.985 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.14 -27.09 63.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.53 -30.35 70.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.8 -20.45 59.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.986 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.985 HD12 ' HA ' ' A' ' 5' ' ' ASP . 26.2 mt -75.61 -24.39 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.555 1.16 . . . . 0.0 109.337 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.38 -46.14 57.66 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.477 1.11 . . . . 0.0 110.996 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.644 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.02 -42.47 57.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 0.786 . . . . 0.0 109.253 -179.954 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.644 ' N ' HD23 ' A' ' 10' ' ' LEU . 2.1 ttm . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -20.78 60.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.053 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -60.05 -23.96 64.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.894 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.2 OUTLIER -71.05 -27.18 63.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.4 -30.45 70.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -20.52 59.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 111.02 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.894 HD12 ' HA ' ' A' ' 5' ' ' ASP . 20.6 mt -75.56 -24.42 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.13 -43.12 65.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.488 1.117 . . . . 0.0 111.003 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.636 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.99 -42.58 57.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.771 . . . . 0.0 109.303 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.636 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 111.009 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.63 -19.74 62.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 110.038 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.8 tttt -63.54 -23.95 67.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.348 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -71.1 -27.03 63.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.56 -30.38 70.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.73 -20.45 59.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 17.3 mm -75.63 -24.43 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.72 -45.33 53.29 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.64 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.87 -42.54 57.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.281 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.64 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 t -72.11 -21.44 61.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.976 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -64.21 -23.66 67.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.16 . . . . 0.0 109.325 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.27 -27.05 63.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.53 -30.46 70.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -20.47 59.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.6 mm -75.65 -24.36 16.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.291 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.97 -46.97 49.36 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.636 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.81 -42.51 57.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.636 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.9 ttm . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.62 5.49 20.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 110.034 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.5 tmtt? -74.98 -24.16 58.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.92 ' HA ' HD12 ' A' ' 8' ' ' ILE . 1.4 m-20 -71.15 -26.87 63.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.66 -30.43 70.72 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.73 -20.49 59.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.952 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.92 HD12 ' HA ' ' A' ' 5' ' ' ASP . 28.5 mt -75.57 -24.44 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.291 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.15 -43.59 89.44 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.528 1.142 . . . . 0.0 110.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.643 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.04 -42.51 57.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.643 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 111.047 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.79 8.9 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -83.22 5.42 23.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.016 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.0 tptt -74.8 -23.92 58.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.163 . . . . 0.0 109.301 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.817 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.2 OUTLIER -71.24 -26.97 63.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.66 -30.37 70.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.78 -20.41 59.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 110.993 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.817 HD12 ' HA ' ' A' ' 5' ' ' ASP . 8.2 mt -75.66 -24.41 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -72.27 -41.94 51.53 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.645 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.98 -42.49 57.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.645 ' N ' HD23 ' A' ' 10' ' ' LEU . 3.1 mmt . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.07 8.64 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.97 -12.09 61.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.036 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.94 -25.31 62.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.315 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.7 ' HA ' HD13 ' A' ' 8' ' ' ILE . 0.6 OUTLIER -69.41 -27.46 65.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.86 -30.44 70.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.21 -20.95 60.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 111.021 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.7 HD13 ' HA ' ' A' ' 5' ' ' ASP . 1.6 mp -75.59 -24.2 16.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.08 -36.28 51.81 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.639 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.04 -42.52 56.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 0.749 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.639 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.44 -17.3 60.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.55 -25.37 67.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.696 ' HA ' HD13 ' A' ' 8' ' ' ILE . 4.3 m-20 -69.0 -27.55 65.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.79 -30.46 70.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.26 -20.86 60.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 111.018 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.696 HD13 ' HA ' ' A' ' 5' ' ' ASP . 1.6 mp -75.58 -24.25 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.2 -44.0 77.77 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.489 1.118 . . . . 0.0 111.051 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.643 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.02 -42.55 57.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 0.738 . . . . 0.0 109.259 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.643 ' N ' HD23 ' A' ' 10' ' ' LEU . 32.6 ttm . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 111.003 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -28.88 8.79 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 110.996 -179.196 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . 0.451 ' O ' ' HB3' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -84.99 5.82 27.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.005 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.419 ' HG3' ' N ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER -60.58 -29.17 69.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 179.961 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.904 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -68.34 -26.87 65.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.451 ' HB3' ' O ' ' A' ' 3' ' ' SER . . . -61.4 -30.51 70.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.77 -20.43 59.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.989 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.904 HD12 ' HA ' ' A' ' 5' ' ' ASP . 19.2 mt -75.59 -24.41 17.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.19 -39.39 52.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.478 1.111 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.65 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.9 -42.65 57.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.321 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.65 ' N ' HD23 ' A' ' 10' ' ' LEU . 19.5 mmm . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.07 8.64 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -71.09 -21.22 62.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.9 tmtt? -61.3 -24.05 66.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.829 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.22 -26.87 63.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.61 -30.44 70.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.68 -20.62 59.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.965 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.829 HD12 ' HA ' ' A' ' 5' ' ' ASP . 4.7 mt -75.71 -23.97 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -66.57 -41.36 94.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.499 1.124 . . . . 0.0 111.03 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 1.012 HD13 ' N ' ' A' ' 11' ' ' MET . 0.0 OUTLIER -75.08 -53.3 9.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.358 179.92 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' MET . . . . . 1.012 ' N ' HD13 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.84 8.86 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.95 -21.54 62.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.73 -24.19 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -27.33 63.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.43 -30.48 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -19.4 59.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 111.021 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 12.8 mm -75.89 -25.79 17.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.83 -40.12 58.43 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 1.008 HD12 ' N ' ' A' ' 11' ' ' MET . 4.4 pp -75.36 -51.09 13.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 0.738 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' MET . . . . . 1.008 ' N ' HD12 ' A' ' 10' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.404 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 18.2 Cg_endo -74.98 -28.55 9.1 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.99 6.99 22.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.998 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.4 ttpm? -75.07 -31.09 61.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.609 ' HA ' HD12 ' A' ' 8' ' ' ILE . 10.1 p-10 -71.68 -51.91 20.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 5' ' ' ASP . . . -56.68 -26.5 56.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.49 -22.56 57.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.609 HD12 ' HA ' ' A' ' 5' ' ' ASP . 6.7 mt -75.56 -23.78 16.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -72.27 -33.26 61.89 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.55 1.156 . . . . 0.0 111.005 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.637 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.97 -42.56 57.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 0.723 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.637 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.117 . . . . 0.0 110.975 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' PCA . . . . . 0.494 ' O ' ' CG ' ' A' ' 4' ' ' LYS . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.406 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 18.4 Cg_endo -74.98 -28.88 8.82 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.02 7.15 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.013 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.494 ' CG ' ' O ' ' A' ' 1' ' ' PCA . 0.0 OUTLIER -73.25 -36.75 66.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.452 ' OD2' ' N ' ' A' ' 6' ' ' ALA . 2.2 p30 -64.38 -51.9 60.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.452 ' N ' ' OD2' ' A' ' 5' ' ' ASP . . . -56.41 -26.25 52.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.17 -23.17 57.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.0 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 21.6 mm -75.61 -23.32 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.66 -40.42 90.31 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.02 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 1.005 HD13 ' N ' ' A' ' 11' ' ' MET . 0.0 OUTLIER -75.11 -53.37 8.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 0.775 . . . . 0.0 109.291 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 11' ' ' MET . . . . . 1.005 ' N ' HD13 ' A' ' 10' ' ' LEU . 2.7 mmm . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.994 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -29.04 8.68 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.34 6.28 23.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.018 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.8 tttt -58.33 -23.9 58.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.877 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.11 -27.05 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.48 -30.48 70.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.73 -20.39 59.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.877 HD12 ' HA ' ' A' ' 5' ' ' ASP . 8.1 mt -75.61 -24.44 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.2 -41.77 85.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.57 1.169 . . . . 0.0 111.024 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.628 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.57 -42.5 58.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 0.778 . . . . 0.0 109.268 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.628 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.993 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.97 8.74 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.46 -21.33 35.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.002 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 11.1 mttp -56.34 -24.04 41.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.771 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.3 OUTLIER -70.92 -27.25 63.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.31 -30.5 70.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -74.64 -20.51 59.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 111.037 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.771 HD12 ' HA ' ' A' ' 5' ' ' ASP . 4.8 mt -75.58 -24.39 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.0 -27.69 68.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.545 1.153 . . . . 0.0 111.021 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.644 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.01 -42.57 57.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 0.757 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' MET . . . . . 0.644 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.2 mpp? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.97 8.74 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 85.9 p -77.58 -33.33 53.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -58.05 -24.61 59.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.32 -33.57 65.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.16 -29.84 67.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -75.16 -20.16 59.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.987 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 44.4 mm -75.74 -24.56 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.02 -39.12 74.24 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.493 1.121 . . . . 0.0 110.972 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.764 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.1 mt -70.98 -33.08 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 0.77 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.971 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.91 8.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.79 -13.92 59.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.952 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -70.87 -24.02 62.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.331 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 1.01 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.42 -27.26 63.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.44 -30.48 70.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.15 -19.32 59.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 111.047 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 1.01 HD12 ' HA ' ' A' ' 5' ' ' ASP . 17.5 mt -75.9 -25.86 17.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.76 -40.16 58.71 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.488 1.118 . . . . 0.0 110.973 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 1.007 HD12 ' N ' ' A' ' 11' ' ' MET . 4.4 pp -75.35 -51.09 13.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' MET . . . . . 1.007 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 111.004 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.94 8.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.91 6.53 18.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.996 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 8.9 mmpt? -75.17 -35.54 61.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.456 ' CG ' ' N ' ' A' ' 6' ' ' ALA . 10.7 p-10 -64.05 -51.97 61.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 5' ' ' ASP . . . -56.43 -26.24 52.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.19 -23.02 57.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 111.042 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.415 HD13 ' HA ' ' A' ' 8' ' ' ILE . 21.7 mm -75.62 -23.65 16.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.32 -40.6 69.65 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.545 1.153 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.763 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.1 mt -69.05 -33.09 73.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 0.741 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.441 1.088 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.93 8.78 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.5 m -68.62 -22.49 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.969 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -74.81 -23.78 58.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.483 1.114 . . . . 0.0 109.3 -179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.988 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.5 OUTLIER -71.2 -27.08 63.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.436 1.085 . . . . 0.0 109.303 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.51 -30.41 70.61 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 109.328 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.7 -20.48 59.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.988 HD12 ' HA ' ' A' ' 5' ' ' ASP . 24.5 mt -75.62 -24.42 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 0.0 109.3 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.85 -37.42 60.96 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 0.0 110.994 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.771 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.1 mt -72.72 -33.1 66.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.489 0.758 . . . . 0.0 109.295 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.6 m -73.01 -18.71 61.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.016 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 7.4 tptt -68.03 -23.95 65.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.901 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.3 OUTLIER -71.15 -27.06 63.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.517 1.136 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.51 -30.38 70.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.72 -20.46 59.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 111.017 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.901 HD12 ' HA ' ' A' ' 5' ' ' ASP . 13.2 mt -75.63 -24.34 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.84 -44.1 63.65 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.64 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.04 -42.51 57.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 0.752 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.64 ' N ' HD23 ' A' ' 10' ' ' LEU . 60.7 mmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 111.033 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.9 t -69.13 -21.75 64.0 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 110.046 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 tppp? -73.84 -23.99 59.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.521 1.138 . . . . 0.0 109.323 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.985 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.14 -27.09 63.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.316 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.53 -30.35 70.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.8 -20.45 59.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 110.986 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.985 HD12 ' HA ' ' A' ' 5' ' ' ASP . 26.2 mt -75.61 -24.39 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.555 1.16 . . . . 0.0 109.337 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.38 -46.14 57.66 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.477 1.11 . . . . 0.0 110.996 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.644 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.02 -42.47 57.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.535 0.786 . . . . 0.0 109.253 -179.954 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.644 ' N ' HD23 ' A' ' 10' ' ' LEU . 2.1 ttm . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 110.999 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.12 -20.78 60.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.053 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -60.05 -23.96 64.16 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.894 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.2 OUTLIER -71.05 -27.18 63.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.4 -30.45 70.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.64 -20.52 59.86 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 111.02 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.894 HD12 ' HA ' ' A' ' 5' ' ' ASP . 20.6 mt -75.56 -24.42 17.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.13 -43.12 65.32 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.488 1.117 . . . . 0.0 111.003 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.636 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.99 -42.58 57.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 0.771 . . . . 0.0 109.303 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.636 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 111.009 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.03 8.69 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -71.63 -19.74 62.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.528 1.143 . . . . 0.0 110.038 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.8 tttt -63.54 -23.95 67.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.348 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -71.1 -27.03 63.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.312 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.56 -30.38 70.62 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.73 -20.45 59.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 111.02 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 17.3 mm -75.63 -24.43 17.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.72 -45.33 53.29 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.499 1.124 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.64 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.87 -42.54 57.7 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.281 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.64 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.104 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.3 t -72.11 -21.44 61.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 109.976 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -64.21 -23.66 67.39 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.16 . . . . 0.0 109.325 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.27 -27.05 63.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.53 -30.46 70.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -20.47 59.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.987 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 33.6 mm -75.65 -24.36 16.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.291 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.97 -46.97 49.36 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.636 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.81 -42.51 57.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 0.769 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.636 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.9 ttm . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.62 5.49 20.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.142 . . . . 0.0 110.034 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.5 tmtt? -74.98 -24.16 58.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.92 ' HA ' HD12 ' A' ' 8' ' ' ILE . 1.4 m-20 -71.15 -26.87 63.18 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.13 . . . . 0.0 109.304 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.66 -30.43 70.72 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.522 1.139 . . . . 0.0 109.304 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.73 -20.49 59.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 110.952 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.92 HD12 ' HA ' ' A' ' 5' ' ' ASP . 28.5 mt -75.57 -24.44 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 109.291 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.15 -43.59 89.44 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.528 1.142 . . . . 0.0 110.987 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.643 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.04 -42.51 57.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.518 0.776 . . . . 0.0 109.283 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.643 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 111.047 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.79 8.9 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -83.22 5.42 23.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.113 . . . . 0.0 110.016 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 33.0 tptt -74.8 -23.92 58.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.163 . . . . 0.0 109.301 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.817 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.2 OUTLIER -71.24 -26.97 63.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.66 -30.37 70.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.78 -20.41 59.81 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 110.993 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.817 HD12 ' HA ' ' A' ' 5' ' ' ASP . 8.2 mt -75.66 -24.41 16.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 0.0 109.267 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -72.27 -41.94 51.53 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.487 1.117 . . . . 0.0 110.998 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.645 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.98 -42.49 57.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.522 0.778 . . . . 0.0 109.332 179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.645 ' N ' HD23 ' A' ' 10' ' ' LEU . 3.1 mmt . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 110.98 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.07 8.64 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.97 -12.09 61.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 110.036 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -70.94 -25.31 62.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.0 109.315 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.7 ' HA ' HD13 ' A' ' 8' ' ' ILE . 0.6 OUTLIER -69.41 -27.46 65.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.86 -30.44 70.13 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 1.155 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.21 -20.95 60.01 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 111.021 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.7 HD13 ' HA ' ' A' ' 5' ' ' ASP . 1.6 mp -75.59 -24.2 16.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.5 1.125 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.08 -36.28 51.81 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.434 1.084 . . . . 0.0 111.0 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.639 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.04 -42.52 56.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 0.749 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.639 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 110.976 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -28.98 8.74 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -75.44 -17.3 60.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.999 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.55 -25.37 67.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.696 ' HA ' HD13 ' A' ' 8' ' ' ILE . 4.3 m-20 -69.0 -27.55 65.79 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.79 -30.46 70.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 109.314 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.26 -20.86 60.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.511 1.132 . . . . 0.0 111.018 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.696 HD13 ' HA ' ' A' ' 5' ' ' ASP . 1.6 mp -75.58 -24.25 17.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.2 -44.0 77.77 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.489 1.118 . . . . 0.0 111.051 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.643 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.02 -42.55 57.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 0.738 . . . . 0.0 109.259 -179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.643 ' N ' HD23 ' A' ' 10' ' ' LEU . 32.6 ttm . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.503 1.127 . . . . 0.0 111.003 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -28.88 8.79 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 110.996 -179.196 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . 0.451 ' O ' ' HB3' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -84.99 5.82 27.69 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 110.005 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.419 ' HG3' ' N ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER -60.58 -29.17 69.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 179.961 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.904 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -68.34 -26.87 65.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.135 . . . . 0.0 109.3 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.451 ' HB3' ' O ' ' A' ' 3' ' ' SER . . . -61.4 -30.51 70.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.524 1.14 . . . . 0.0 109.284 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.77 -20.43 59.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.989 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.904 HD12 ' HA ' ' A' ' 5' ' ' ASP . 19.2 mt -75.59 -24.41 17.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.19 -39.39 52.77 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.478 1.111 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.65 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.9 -42.65 57.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 0.771 . . . . 0.0 109.321 179.984 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.65 ' N ' HD23 ' A' ' 10' ' ' LEU . 19.5 mmm . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.457 1.098 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -29.07 8.64 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.7 t -71.09 -21.22 62.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 0.0 109.979 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 2.9 tmtt? -61.3 -24.05 66.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.123 . . . . 0.0 109.31 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.829 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.22 -26.87 63.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.126 . . . . 0.0 109.273 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.61 -30.44 70.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 1.129 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.68 -20.62 59.79 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 110.965 -179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.829 HD12 ' HA ' ' A' ' 5' ' ' ASP . 4.7 mt -75.71 -23.97 16.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.287 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -66.57 -41.36 94.12 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.499 1.124 . . . . 0.0 111.03 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 1.012 HD13 ' N ' ' A' ' 11' ' ' MET . 0.0 OUTLIER -75.08 -53.3 9.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 0.761 . . . . 0.0 109.358 179.92 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 1.012 ' N ' HD13 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 111.023 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -28.84 8.86 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.95 -21.54 62.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.982 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -73.73 -24.19 59.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.21 -27.33 63.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.43 -30.48 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.472 1.107 . . . . 0.0 109.31 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -19.4 59.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 111.021 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 12.8 mm -75.89 -25.79 17.37 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.499 1.125 . . . . 0.0 109.322 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.83 -40.12 58.43 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.487 1.117 . . . . 0.0 110.991 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 1.008 HD12 ' N ' ' A' ' 11' ' ' MET . 4.4 pp -75.36 -51.09 13.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.455 0.738 . . . . 0.0 109.304 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 1.008 ' N ' HD12 ' A' ' 10' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.564 1.165 . . . . 0.0 111.008 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.404 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 18.2 Cg_endo -74.98 -28.55 9.1 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.99 6.99 22.86 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 1.112 . . . . 0.0 109.998 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.4 ttpm? -75.07 -31.09 61.14 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.14 . . . . 0.0 109.303 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.609 ' HA ' HD12 ' A' ' 8' ' ' ILE . 10.1 p-10 -71.68 -51.91 20.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 5' ' ' ASP . . . -56.68 -26.5 56.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.49 -22.56 57.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.516 1.135 . . . . 0.0 110.983 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.609 HD12 ' HA ' ' A' ' 5' ' ' ASP . 6.7 mt -75.56 -23.78 16.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -72.27 -33.26 61.89 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.55 1.156 . . . . 0.0 111.005 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.637 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.97 -42.56 57.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.43 0.723 . . . . 0.0 109.334 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.637 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.117 . . . . 0.0 110.975 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . 0.494 ' O ' ' CG ' ' A' ' 4' ' ' LYS . . . . . . . . 0 N--CA 1.451 -0.4 0 N-CA-C 111.397 0.147 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.406 ' O ' ' OD1' ' A' ' 5' ' ' ASP . 18.4 Cg_endo -74.98 -28.88 8.82 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.492 1.785 . . . . 0.0 111.021 -179.196 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -85.02 7.15 22.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.482 1.114 . . . . 0.0 110.013 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.494 ' CG ' ' O ' ' A' ' 1' ' ' PCA . 0.0 OUTLIER -73.25 -36.75 66.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.146 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.452 ' OD2' ' N ' ' A' ' 6' ' ' ALA . 2.2 p30 -64.38 -51.9 60.96 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.452 ' N ' ' OD2' ' A' ' 5' ' ' ASP . . . -56.41 -26.25 52.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 109.29 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.17 -23.17 57.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 0.0 111.0 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 21.6 mm -75.61 -23.32 16.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -67.66 -40.42 90.31 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.498 1.124 . . . . 0.0 111.02 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 1.005 HD13 ' N ' ' A' ' 11' ' ' MET . 0.0 OUTLIER -75.11 -53.37 8.98 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 0.775 . . . . 0.0 109.291 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 1.005 ' N ' HD13 ' A' ' 10' ' ' LEU . 2.7 mmm . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.572 1.17 . . . . 0.0 110.994 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -29.04 8.68 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -84.34 6.28 23.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 110.018 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 12.8 tttt -58.33 -23.9 58.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.877 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.11 -27.05 63.31 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.326 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.48 -30.48 70.63 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 1.099 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.73 -20.39 59.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 111.034 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.877 HD12 ' HA ' ' A' ' 5' ' ' ASP . 8.1 mt -75.61 -24.44 17.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 0.0 109.284 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.2 -41.77 85.44 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.57 1.169 . . . . 0.0 111.024 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.628 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -74.57 -42.5 58.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 0.778 . . . . 0.0 109.268 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.628 ' N ' HD23 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 110.993 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.97 8.74 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -82.46 -21.33 35.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.002 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 11.1 mttp -56.34 -24.04 41.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.771 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.3 OUTLIER -70.92 -27.25 63.64 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 109.277 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.31 -30.5 70.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -74.64 -20.51 59.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 111.037 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.771 HD12 ' HA ' ' A' ' 5' ' ' ASP . 4.8 mt -75.58 -24.39 17.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.0 -27.69 68.17 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.545 1.153 . . . . 0.0 111.021 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.644 HD23 ' N ' ' A' ' 11' ' ' MET . 0.1 OUTLIER -75.01 -42.57 57.15 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 0.757 . . . . 0.0 109.296 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 0.644 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.2 mpp? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.991 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.97 8.74 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 85.9 p -77.58 -33.33 53.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 109.959 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.6 mttt -58.05 -24.61 59.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -73.32 -33.57 65.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.16 -29.84 67.73 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.526 1.141 . . . . 0.0 109.351 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.2 m-85 -75.16 -20.16 59.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 110.987 -179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 44.4 mm -75.74 -24.56 16.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.522 1.139 . . . . 0.0 109.312 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.02 -39.12 74.24 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.493 1.121 . . . . 0.0 110.972 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.764 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.1 mt -70.98 -33.08 70.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 0.77 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 110.971 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.91 8.8 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -77.79 -13.92 59.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.49 1.119 . . . . 0.0 109.952 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.9 tptt -70.87 -24.02 62.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.331 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 1.01 ' HA ' HD12 ' A' ' 8' ' ' ILE . 0.4 OUTLIER -71.42 -27.26 63.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.306 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.44 -30.48 70.6 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.15 -19.32 59.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 111.047 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 1.01 HD12 ' HA ' ' A' ' 5' ' ' ASP . 17.5 mt -75.9 -25.86 17.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.76 -40.16 58.71 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.488 1.118 . . . . 0.0 110.973 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 1.007 HD12 ' N ' ' A' ' 11' ' ' MET . 4.4 pp -75.35 -51.09 13.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . 1.007 ' N ' HD12 ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 111.004 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' PCA . . . . . 1.009 ' CD ' ' HD3' ' A' ' 2' ' ' PRO . . . . . . . . 0 N--CA 1.451 -0.4 0 CA-C-O 119.779 -0.153 . . . . 0.0 111.397 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 1.009 ' HD3' ' CD ' ' A' ' 1' ' ' PCA . 18.3 Cg_endo -74.98 -28.94 8.77 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.501 1.79 . . . . 0.0 111.032 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -82.91 6.53 18.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 0.0 109.996 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 8.9 mmpt? -75.17 -35.54 61.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.456 ' CG ' ' N ' ' A' ' 6' ' ' ALA . 10.7 p-10 -64.05 -51.97 61.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.587 1.179 . . . . 0.0 109.316 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.456 ' N ' ' CG ' ' A' ' 5' ' ' ASP . . . -56.43 -26.24 52.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.19 -23.02 57.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 111.042 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.415 HD13 ' HA ' ' A' ' 8' ' ' ILE . 21.7 mm -75.62 -23.65 16.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -70.32 -40.6 69.65 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.545 1.153 . . . . 0.0 110.986 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.763 ' N ' HD23 ' A' ' 10' ' ' LEU . 1.1 mt -69.05 -33.09 73.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 0.741 . . . . 0.0 109.275 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.441 1.088 . . . . 0.0 111.018 179.967 . . . . . . . . 1 1 . 1 stop_ save_