data_1egt_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 1egt _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 core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 70.7 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.24 27.47 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.503 1.791 . . . . 0.0 110.967 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -58.4 129.31 41.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.14 -5.39 57.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -126.94 147.43 50.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 0.785 . . . . 0.0 111.039 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.2 pp -141.0 159.63 23.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.8 tp -87.23 125.65 34.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -121.24 -73.61 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.8 p-10 -101.74 53.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 63.61 25.59 68.99 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 24.7 m-85 -148.93 148.41 29.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 74.4 m -74.79 106.84 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 108.284 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.9 p -101.74 144.31 30.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.416 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -180.0 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 58.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 164.53 33.22 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.504 1.792 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -60.88 122.91 16.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.1 6.44 42.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 27.2 m-85 -135.44 152.94 51.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 0.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.7 pp -145.62 169.2 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.34 149.18 29.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -144.6 -67.84 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.6 p-10 -108.49 48.89 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.567 1.167 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.57 -44.29 3.34 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 64.2 m-85 -90.46 168.68 11.66 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 0.763 . . . . 0.0 110.941 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 73.3 m -80.66 138.72 36.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 108.268 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 5.0 t -138.18 162.21 34.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.153 . . . . 0.0 110.337 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 76.2 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 169.44 22.62 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -64.46 131.24 46.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.31 3.67 59.98 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.498 1.124 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 19.2 m-85 -129.55 154.14 47.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 111.038 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -134.34 154.05 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 tp -85.13 90.69 7.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 87.0 m-20 -107.37 128.97 54.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 59.25 30.32 20.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 68.59 37.06 84.59 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -149.96 134.85 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 89.1 m -72.82 93.77 1.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 108.294 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 t -102.09 146.98 27.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.43 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 5.4 t0 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 -179.99 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 70.7 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.24 27.47 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.503 1.791 . . . . 0.0 110.967 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -58.4 129.31 41.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.14 -5.39 57.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -126.94 147.43 50.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 0.785 . . . . 0.0 111.039 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 2.2 pp -141.0 159.63 23.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.8 tp -87.23 125.65 34.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -121.24 -73.61 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.8 p-10 -101.74 53.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 63.61 25.59 68.99 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 24.7 m-85 -148.93 148.41 29.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 74.4 m -74.79 106.84 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 108.284 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.9 p -101.74 144.31 30.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.416 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -76.83 127.01 31.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -137.7 31.52 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -75.17 95.9 3.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 116.969 -1.491 . . . . 0.0 110.314 179.988 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 58.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 164.53 33.22 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.504 1.792 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -60.88 122.91 16.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.1 6.44 42.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 27.2 m-85 -135.44 152.94 51.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 0.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.7 pp -145.62 169.2 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.34 149.18 29.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -144.6 -67.84 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.6 p-10 -108.49 48.89 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.567 1.167 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.57 -44.29 3.34 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 64.2 m-85 -90.46 168.68 11.66 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 0.763 . . . . 0.0 110.941 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 73.3 m -80.66 138.72 36.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 108.268 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 5.0 t -138.18 162.21 34.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.153 . . . . 0.0 110.337 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -67.21 141.33 57.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 17.2 tt -77.24 63.57 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.258 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.4 t0 -74.54 88.73 2.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.361 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.995 -1.479 . . . . 0.0 110.246 -179.917 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 76.2 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 169.44 22.62 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -64.46 131.24 46.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.31 3.67 59.98 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.498 1.124 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 19.2 m-85 -129.55 154.14 47.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 111.038 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -134.34 154.05 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 tp -85.13 90.69 7.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 87.0 m-20 -107.37 128.97 54.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 59.25 30.32 20.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 68.59 37.06 84.59 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -149.96 134.85 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 89.1 m -72.82 93.77 1.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 108.294 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 t -102.09 146.98 27.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.43 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -68.24 144.63 54.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 11.9 tt -74.55 -20.37 17.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.6 t0 51.37 79.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.308 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 117.022 -1.466 . . . . 0.0 110.324 -179.994 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 70.7 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.24 27.47 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.503 1.791 . . . . 0.0 110.967 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -58.4 129.31 41.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.14 -5.39 57.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -126.94 147.43 50.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 0.785 . . . . 0.0 111.039 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.482 ' C ' HD12 ' A' ' 6' ' ' ILE . 2.2 pp -141.0 159.63 23.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.8 tp -87.23 125.65 34.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -121.24 -73.61 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.8 p-10 -101.74 53.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 63.61 25.59 68.99 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 24.7 m-85 -148.93 148.41 29.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 74.4 m -74.79 106.84 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 108.284 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.9 p -101.74 144.31 30.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.416 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -180.0 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 58.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 164.53 33.22 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.504 1.792 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -60.88 122.91 16.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.1 6.44 42.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 27.2 m-85 -135.44 152.94 51.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 0.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.7 pp -145.62 169.2 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.34 149.18 29.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -144.6 -67.84 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.6 p-10 -108.49 48.89 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.567 1.167 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.57 -44.29 3.34 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 64.2 m-85 -90.46 168.68 11.66 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 0.763 . . . . 0.0 110.941 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 73.3 m -80.66 138.72 36.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 108.268 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 5.0 t -138.18 162.21 34.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.153 . . . . 0.0 110.337 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 76.2 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 169.44 22.62 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -64.46 131.24 46.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.31 3.67 59.98 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.498 1.124 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 19.2 m-85 -129.55 154.14 47.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 111.038 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -134.34 154.05 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 tp -85.13 90.69 7.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 87.0 m-20 -107.37 128.97 54.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 59.25 30.32 20.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 68.59 37.06 84.59 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -149.96 134.85 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 89.1 m -72.82 93.77 1.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 108.294 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 t -102.09 146.98 27.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.43 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 5.4 t0 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 -179.99 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 70.7 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.24 27.47 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.503 1.791 . . . . 0.0 110.967 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -58.4 129.31 41.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.14 -5.39 57.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -126.94 147.43 50.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 0.785 . . . . 0.0 111.039 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.482 ' C ' HD12 ' A' ' 6' ' ' ILE . 2.2 pp -141.0 159.63 23.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.8 tp -87.23 125.65 34.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -121.24 -73.61 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.8 p-10 -101.74 53.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 63.61 25.59 68.99 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 24.7 m-85 -148.93 148.41 29.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 74.4 m -74.79 106.84 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 108.284 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.9 p -101.74 144.31 30.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.416 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -76.83 127.01 31.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -137.7 31.52 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -75.17 95.9 3.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 116.969 -1.491 . . . . 0.0 110.314 179.988 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 58.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 164.53 33.22 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.504 1.792 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -60.88 122.91 16.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.449 ' O ' HG22 ' A' ' 15' ' ' ILE . . . 104.1 6.44 42.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 27.2 m-85 -135.44 152.94 51.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 0.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.7 pp -145.62 169.2 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.34 149.18 29.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -144.6 -67.84 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.6 p-10 -108.49 48.89 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.567 1.167 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.57 -44.29 3.34 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 64.2 m-85 -90.46 168.68 11.66 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 0.763 . . . . 0.0 110.941 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 73.3 m -80.66 138.72 36.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 108.268 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 5.0 t -138.18 162.21 34.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.153 . . . . 0.0 110.337 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -67.21 141.33 57.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.629 ' O ' HG23 ' A' ' 15' ' ' ILE . 17.2 tt -77.24 63.57 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.258 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.4 t0 -74.54 88.73 2.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.361 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.995 -1.479 . . . . 0.0 110.246 -179.917 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 76.2 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 169.44 22.62 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -64.46 131.24 46.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.31 3.67 59.98 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.498 1.124 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 19.2 m-85 -129.55 154.14 47.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 111.038 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -134.34 154.05 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 tp -85.13 90.69 7.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 87.0 m-20 -107.37 128.97 54.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 59.25 30.32 20.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 68.59 37.06 84.59 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -149.96 134.85 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 89.1 m -72.82 93.77 1.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 108.294 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 t -102.09 146.98 27.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.43 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -68.24 144.63 54.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 11.9 tt -74.55 -20.37 17.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.6 t0 51.37 79.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.308 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 117.022 -1.466 . . . . 0.0 110.324 -179.994 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 70.7 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.24 27.47 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.503 1.791 . . . . 0.0 110.967 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -58.4 129.31 41.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.14 -5.39 57.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -126.94 147.43 50.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 0.785 . . . . 0.0 111.039 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.482 ' C ' HD12 ' A' ' 6' ' ' ILE . 2.2 pp -141.0 159.63 23.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.8 tp -87.23 125.65 34.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -121.24 -73.61 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.8 p-10 -101.74 53.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 63.61 25.59 68.99 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 24.7 m-85 -148.93 148.41 29.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 74.4 m -74.79 106.84 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 108.284 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.9 p -101.74 144.31 30.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.416 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -180.0 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 58.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 164.53 33.22 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.504 1.792 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -60.88 122.91 16.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.1 6.44 42.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 27.2 m-85 -135.44 152.94 51.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 0.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.7 pp -145.62 169.2 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.34 149.18 29.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -144.6 -67.84 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.6 p-10 -108.49 48.89 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.567 1.167 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.57 -44.29 3.34 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 64.2 m-85 -90.46 168.68 11.66 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 0.763 . . . . 0.0 110.941 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 73.3 m -80.66 138.72 36.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 108.268 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 5.0 t -138.18 162.21 34.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.153 . . . . 0.0 110.337 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.257 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 76.2 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 169.44 22.62 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -64.46 131.24 46.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.31 3.67 59.98 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.498 1.124 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 19.2 m-85 -129.55 154.14 47.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 111.038 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -134.34 154.05 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 tp -85.13 90.69 7.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 87.0 m-20 -107.37 128.97 54.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 59.25 30.32 20.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 68.59 37.06 84.59 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -149.96 134.85 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 89.1 m -72.82 93.77 1.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 108.294 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 t -102.09 146.98 27.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.43 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 5.4 t0 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 -179.99 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 70.7 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.288 -1.005 . . . . 0.0 108.288 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 167.24 27.47 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.503 1.791 . . . . 0.0 110.967 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -58.4 129.31 41.45 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.547 1.155 . . . . 0.0 110.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 100.14 -5.39 57.65 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -126.94 147.43 50.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 0.785 . . . . 0.0 111.039 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.482 ' C ' HD12 ' A' ' 6' ' ' ILE . 2.2 pp -141.0 159.63 23.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.547 1.154 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.8 tp -87.23 125.65 34.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -121.24 -73.61 0.64 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 20.8 p-10 -101.74 53.68 0.82 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.261 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 63.61 25.59 68.99 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.444 1.09 . . . . 0.0 110.988 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 24.7 m-85 -148.93 148.41 29.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 0.762 . . . . 0.0 111.017 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 74.4 m -74.79 106.84 6.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 108.284 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 33.9 p -101.74 144.31 30.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.416 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -76.83 127.01 31.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.442 1.089 . . . . 0.0 109.319 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -137.7 31.52 0.6 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.13 . . . . 0.0 109.273 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -75.17 95.9 3.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 43.3 mt-10 . . . . . 0 C--O 1.25 1.121 0 CA-C-O 116.969 -1.491 . . . . 0.0 110.314 179.988 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 58.5 m . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 164.53 33.22 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.504 1.792 . . . . 0.0 110.963 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -60.88 122.91 16.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 0.0 110.31 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.449 ' O ' HG22 ' A' ' 15' ' ' ILE . . . 104.1 6.44 42.46 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.524 1.14 . . . . 0.0 110.96 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 27.2 m-85 -135.44 152.94 51.86 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 0.765 . . . . 0.0 110.994 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 1.7 pp -145.62 169.2 7.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -81.34 149.18 29.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -144.6 -67.84 0.32 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.29 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 34.6 p-10 -108.49 48.89 0.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.567 1.167 . . . . 0.0 109.3 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 85.57 -44.29 3.34 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 0.0 110.993 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 64.2 m-85 -90.46 168.68 11.66 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 0.763 . . . . 0.0 110.941 -179.928 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 73.3 m -80.66 138.72 36.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 108.268 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 5.0 t -138.18 162.21 34.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.153 . . . . 0.0 110.337 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -67.21 141.33 57.34 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.533 1.146 . . . . 0.0 109.257 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.629 ' O ' HG23 ' A' ' 15' ' ' ILE . 17.2 tt -77.24 63.57 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.567 1.167 . . . . 0.0 109.258 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 24.4 t0 -74.54 88.73 2.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 109.361 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 . . . . . 0 C--O 1.249 1.066 0 CA-C-O 116.995 -1.479 . . . . 0.0 110.246 -179.917 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 76.2 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 169.44 22.62 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.469 1.773 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 10.8 tp10 -64.46 131.24 46.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 110.304 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 96.31 3.67 59.98 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.498 1.124 . . . . 0.0 110.97 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 19.2 m-85 -129.55 154.14 47.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 0.768 . . . . 0.0 111.038 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -134.34 154.05 36.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 109.32 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 tp -85.13 90.69 7.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.323 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ASP . . . . . . . . . . . . . 87.0 m-20 -107.37 128.97 54.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 109.326 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 15.7 m-20 59.25 30.32 20.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 68.59 37.06 84.59 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.527 1.142 . . . . 0.0 110.986 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -149.96 134.85 17.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.5 0.765 . . . . 0.0 110.985 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 89.1 m -72.82 93.77 1.72 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 108.294 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 1.3 t -102.09 146.98 27.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.43 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -68.24 144.63 54.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.094 . . . . 0.0 109.317 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 11.9 tt -74.55 -20.37 17.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 35.6 t0 51.37 79.72 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 109.308 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.9 tt0 . . . . . 0 C--O 1.25 1.102 0 CA-C-O 117.022 -1.466 . . . . 0.0 110.324 -179.994 . . . . . . . . 0 0 . 1 stop_ save_