data_2mlo_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 2mlo _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.3 tpp85 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.834 0.35 . . . . 73.329999999999998 110.899 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 27.3 m-85 -80.09 -26.6 39.49 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.154 -0.475 . . . . 71.340000000000003 110.903 -179.837 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -74.47 -28.19 60.91 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.107 -0.497 . . . . 73.439999999999998 110.912 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.2 m -83.15 -48.71 10.24 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.218 -0.446 . . . . 75.329999999999998 110.835 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 22.6 m -58.12 -30.47 39.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.159 -0.473 . . . . 73.430000000000007 111.109 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 52.3 t80 -60.26 -26.48 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 73.420000000000002 110.864 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -87.8 -46.63 9.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.177 -0.465 . . . . 75.329999999999998 110.824 -179.886 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -59.48 -28.95 67.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.147 -0.479 . . . . 72.120000000000005 110.912 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -57.5 -41.89 81.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 75.230000000000004 110.887 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 88.8 m-70 -96.33 -64.03 1.09 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 62.119999999999997 110.926 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.2 mt -52.51 -67.99 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 74.209999999999994 111.099 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.183 -0.462 . . . . 73.150000000000006 111.151 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 120.84 0.352 . . . . 73.299999999999997 110.928 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -57.91 -27.31 63.22 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.201 -0.454 . . . . 71.510000000000005 110.899 -179.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mp -77.25 -31.82 55.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.136 -0.484 . . . . 75.310000000000002 110.933 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 p -79.19 -43.04 24.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.165 -0.47 . . . . 74.420000000000002 110.851 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 21.4 m -64.08 -30.01 48.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.118 -0.492 . . . . 75.049999999999997 111.143 179.914 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 35.0 t80 -63.76 -26.38 68.61 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.208 -0.451 . . . . 73.200000000000003 110.902 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 19.9 m-85 -88.31 -42.36 12.28 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 73.409999999999997 110.877 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 45.1 mmm-85 -65.18 -29.06 69.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.137 -0.483 . . . . 75.439999999999998 110.864 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.2 tppt? -58.27 -51.11 71.16 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.221 -0.445 . . . . 73.409999999999997 110.876 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 99.0 m-70 -84.53 -57.9 2.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.217 -0.447 . . . . 72.319999999999993 110.861 179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 64.7 mt -59.86 -70.71 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 71.340000000000003 111.092 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.197 -0.456 . . . . 71.329999999999998 111.108 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 23.3 tpt180 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.805 0.336 . . . . 72.120000000000005 110.816 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 17.7 m-85 -65.27 -26.38 68.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.18 -0.463 . . . . 74.109999999999999 110.951 -179.845 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -84.01 -25.98 29.5 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.07 -0.514 . . . . 72.319999999999993 110.916 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 t -85.77 -44.21 12.7 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.206 -0.452 . . . . 63.32 110.829 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.1 m -53.84 -32.19 21.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 74.219999999999999 111.146 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -61.96 -27.43 68.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.163 -0.471 . . . . 75.299999999999997 110.863 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -88.62 -41.6 12.55 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.168 -0.469 . . . . 74.129999999999995 110.851 -179.912 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 49.1 mmt-85 -66.2 -30.9 71.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.155 -0.475 . . . . 74.340000000000003 110.875 -179.869 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tppt? -58.25 -49.83 75.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.174 -0.466 . . . . 72.450000000000003 110.873 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.1 m-70 -86.1 -63.26 1.35 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.253 -0.43 . . . . 74.329999999999998 110.862 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 60.8 mt -56.74 -71.61 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 116.181 -0.463 . . . . 73.319999999999993 111.147 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.23 -0.441 . . . . 71.530000000000001 111.158 179.916 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 tpt180 . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.845 0.355 . . . . 72.209999999999994 110.879 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -60.13 -26.49 66.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.15 -0.477 . . . . 74.549999999999997 110.916 -179.822 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.54 -26.89 34.7 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.134 -0.485 . . . . 74.420000000000002 110.956 179.867 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.7 t -84.13 -40.81 17.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.202 -0.453 . . . . 75.530000000000001 110.851 -179.881 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.0 m -63.01 -31.46 52.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.097 -0.501 . . . . 72.519999999999996 111.099 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -66.32 -26.4 67.29 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.214 -0.448 . . . . 74.140000000000001 110.864 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -88.04 -42.54 12.34 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.158 -0.473 . . . . 75.420000000000002 110.902 -179.919 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 19.5 mmt180 -61.07 -29.66 69.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.18 -0.464 . . . . 74.409999999999997 110.82 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 tppt? -58.12 -46.14 86.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.236 -0.438 . . . . 71.409999999999997 110.906 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.4 m-70 -91.68 -64.86 1.06 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.233 -0.44 . . . . 74.030000000000001 110.904 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 55.5 mt -52.43 -72.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.192 -0.458 . . . . 72.329999999999998 111.113 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 27.1 m . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 74.310000000000002 111.157 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.855 0.36 . . . . 74.349999999999994 110.896 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.1 m-85 -68.72 -26.43 65.26 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.471 . . . . 73.510000000000005 110.934 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.4 mt -81.53 -26.32 35.19 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.107 -0.497 . . . . 75.109999999999999 110.964 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.2 p -85.47 -45.92 11.37 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.148 -0.478 . . . . 74.030000000000001 110.88 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.6 m -55.15 -30.82 24.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 71.0 111.12 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.04 -26.33 68.22 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.197 -0.456 . . . . 73.349999999999994 110.921 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -89.19 -42.5 11.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.155 -0.475 . . . . 72.010000000000005 110.851 -179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -64.71 -27.91 69.23 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 75.530000000000001 110.857 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -61.73 -51.09 69.78 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.178 -0.464 . . . . 74.420000000000002 110.88 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 83.4 m-70 -84.05 -60.46 2.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.222 -0.445 . . . . 63.140000000000001 110.888 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -58.54 -71.6 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.168 -0.469 . . . . 74.209999999999994 111.142 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 86.7 m . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.163 -0.471 . . . . 54.340000000000003 111.187 179.923 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.9 tpp180 . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.844 0.354 . . . . 73.439999999999998 110.845 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 34.7 m-85 -57.75 -26.51 61.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.241 -0.436 . . . . 73.120000000000005 110.913 -179.836 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 65.7 mt -78.46 -27.46 46.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.074 -0.512 . . . . 75.409999999999997 110.908 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.8 m -82.46 -41.58 19.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 74.019999999999996 110.87 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 33.8 m -64.5 -32.32 57.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.127 -0.488 . . . . 72.049999999999997 111.142 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.6 t80 -59.18 -26.63 64.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.21 -0.45 . . . . 71.019999999999996 110.868 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.13 -42.5 12.98 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.121 -0.49 . . . . 64.420000000000002 110.872 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -63.68 -27.1 68.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.187 -0.461 . . . . 75.549999999999997 110.823 -179.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -59.43 -51.21 70.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.19 -0.459 . . . . 72.510000000000005 110.888 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -86.69 -60.95 1.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.251 -0.431 . . . . 73.340000000000003 110.838 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.0 mt -55.78 -71.71 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.243 -0.435 . . . . 74.019999999999996 111.095 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 89.7 m . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 116.116 -0.493 . . . . 73.400000000000006 111.168 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.847 0.356 . . . . 75.349999999999994 110.81 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -54.84 -26.98 38.84 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.156 -0.475 . . . . 74.340000000000003 110.888 -179.804 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -78.55 -33.29 47.93 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.178 -0.465 . . . . 73.219999999999999 110.919 179.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 m -80.03 -50.71 9.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 71.019999999999996 110.85 -179.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.0 m -52.67 -31.49 16.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 116.068 -0.515 . . . . 75.510000000000005 111.135 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.4 t80 -58.53 -29.24 66.17 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.179 -0.464 . . . . 74.329999999999998 110.848 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.7 m-85 -85.74 -41.06 15.44 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 72.219999999999999 110.876 -179.902 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.4 mmt180 -66.56 -27.25 67.59 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.149 -0.478 . . . . 75.400000000000006 110.903 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.5 -47.36 84.3 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 74.310000000000002 110.904 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 97.2 m-70 -89.49 -62.95 1.36 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 75.439999999999998 110.861 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 59.6 mt -55.22 -71.16 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.209 -0.451 . . . . 72.400000000000006 111.165 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 48.9 m . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 116.159 -0.473 . . . . 71.510000000000005 111.149 179.966 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 19.8 tpp85 . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.805 0.336 . . . . 71.25 110.867 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 38.5 m-85 -67.56 -26.36 66.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.177 -0.465 . . . . 74.129999999999995 110.897 -179.85 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.0 mp -82.14 -25.98 33.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.136 -0.484 . . . . 73.5 110.916 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.3 p -85.85 -45.95 11.07 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.17 -0.468 . . . . 71.140000000000001 110.856 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.5 m -53.96 -33.51 24.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.18 -0.464 . . . . 72.0 111.185 179.928 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -61.79 -27.13 68.53 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.141 -0.482 . . . . 75.109999999999999 110.847 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -88.6 -41.42 12.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.159 -0.473 . . . . 75.030000000000001 110.883 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 21.0 mmt180 -66.23 -31.06 71.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 73.209999999999994 110.881 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.3 tppt? -58.12 -48.03 81.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.216 -0.447 . . . . 73.329999999999998 110.888 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.4 m-70 -89.08 -65.99 0.96 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.257 -0.428 . . . . 72.540000000000006 110.854 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 56.7 mt -52.94 -71.66 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.202 -0.454 . . . . 72.010000000000005 111.154 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.4 m . . . . . 0 C--N 1.33 -0.269 0 CA-C-N 116.171 -0.468 . . . . 74.340000000000003 111.157 179.957 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.8 tpp180 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.809 0.338 . . . . 74.549999999999997 110.905 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.4 m-85 -61.77 -28.09 69.2 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.455 . . . . 75.329999999999998 110.936 -179.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.8 mp -71.64 -26.12 62.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.133 -0.485 . . . . 74.230000000000004 110.901 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.6 m -85.84 -51.53 6.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.21 -0.45 . . . . 72.439999999999998 110.875 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.2 m -55.82 -25.4 18.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.121 -0.491 . . . . 75.109999999999999 111.162 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.3 t80 -61.16 -26.28 67.59 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.152 -0.476 . . . . 73.209999999999994 110.84 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 50.7 m-85 -89.94 -46.05 8.8 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.179 -0.464 . . . . 72.340000000000003 110.883 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.0 mmt85 -63.91 -37.12 86.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 74.450000000000003 110.853 -179.917 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -55.22 -51.28 67.1 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.187 -0.461 . . . . 75.239999999999995 110.923 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.6 m-70 -81.82 -67.4 0.78 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 74.219999999999999 110.886 179.881 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.0 mt -54.21 -71.97 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.157 -0.474 . . . . 73.530000000000001 111.128 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 65.420000000000002 111.175 179.904 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.1 tpp180 . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.793 0.33 . . . . 75.109999999999999 110.856 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -62.01 -26.45 68.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 75.25 110.946 -179.873 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 78.3 mt -84.7 -26.67 27.56 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.144 -0.48 . . . . 75.099999999999994 110.945 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.7 m -83.22 -42.26 17.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.178 -0.465 . . . . 62.340000000000003 110.842 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -54.25 -38.43 39.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 116.158 -0.474 . . . . 71.549999999999997 111.124 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -61.11 -26.58 67.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.166 -0.47 . . . . 72.420000000000002 110.872 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -87.63 -46.36 9.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.157 -0.474 . . . . 74.120000000000005 110.867 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.8 mmp_? -60.21 -32.52 71.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.155 -0.475 . . . . 65.099999999999994 110.892 -179.885 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.0 tppt? -54.98 -49.06 72.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 75.329999999999998 110.925 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 89.8 m-70 -87.33 -64.16 1.19 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.206 -0.452 . . . . 75.310000000000002 110.871 179.851 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -53.85 -71.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.193 -0.458 . . . . 65.120000000000005 111.12 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 88.9 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.140000000000001 111.143 179.958 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.6 tpp85 . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.794 0.33 . . . . 63.399999999999999 110.901 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -62.81 -26.32 68.68 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.207 -0.451 . . . . 74.209999999999994 110.938 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 62.2 mt -82.52 -25.95 32.95 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.111 -0.495 . . . . 64.129999999999995 110.973 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.7 t -85.96 -45.17 11.74 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.183 -0.462 . . . . 74.329999999999998 110.901 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.2 m -54.63 -30.27 21.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.102 -0.499 . . . . 71.140000000000001 111.129 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -65.68 -26.5 67.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.167 -0.469 . . . . 70.299999999999997 110.903 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.5 m-85 -87.01 -45.27 10.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.135 -0.484 . . . . 73.319999999999993 110.89 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 mmp_? -61.0 -32.98 72.55 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.49 . . . . 71.219999999999999 110.884 -179.908 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -55.95 -44.77 78.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.167 -0.47 . . . . 75.109999999999999 110.932 179.928 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.8 m-70 -90.49 -64.94 1.06 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.217 -0.447 . . . . 74.450000000000003 110.873 179.857 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.9 mt -54.31 -70.51 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.16 -0.473 . . . . 72.409999999999997 111.093 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 90.4 m . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.136 -0.483 . . . . 72.0 111.135 179.968 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.1 tpt180 . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.851 0.358 . . . . 74.319999999999993 110.914 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -72.14 -26.35 62.07 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.174 -0.466 . . . . 74.319999999999993 110.939 -179.897 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mp -81.01 -26.01 36.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.099 -0.5 . . . . 75.239999999999995 110.928 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.4 m -82.61 -45.26 14.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.168 -0.469 . . . . 72.340000000000003 110.833 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 16.9 m -52.96 -39.32 31.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.139 -0.482 . . . . 73.549999999999997 111.096 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -58.07 -26.93 63.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.150000000000006 110.883 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.8 m-85 -87.4 -44.05 11.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.155 -0.475 . . . . 74.230000000000004 110.884 -179.913 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 -62.99 -30.2 71.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.122 -0.49 . . . . 65.430000000000007 110.89 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.38 -49.43 77.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.191 -0.459 . . . . 75.310000000000002 110.922 179.91 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -87.05 -62.84 1.41 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.213 -0.448 . . . . 74.5 110.865 179.896 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.7 mt -54.95 -71.94 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 64.25 111.12 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 62.7 m . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.187 -0.461 . . . . 73.310000000000002 111.113 179.978 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.5 tpp180 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.827 0.346 . . . . 74.329999999999998 110.868 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -54.64 -28.46 47.19 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.167 -0.47 . . . . 74.120000000000005 110.924 -179.819 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -76.46 -41.12 48.45 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.065 -0.516 . . . . 74.420000000000002 110.911 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 42.0 m -69.98 -45.26 67.71 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.193 -0.458 . . . . 74.349999999999994 110.893 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.5 m -62.02 -29.91 47.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.156 -0.474 . . . . 74.349999999999994 111.142 179.897 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.6 t80 -59.19 -28.71 66.88 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.169 -0.469 . . . . 70.439999999999998 110.885 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -87.97 -39.61 14.57 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.137 -0.483 . . . . 75.319999999999993 110.849 -179.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -68.95 -28.1 66.33 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.129 -0.487 . . . . 75.219999999999999 110.843 -179.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.5 tppt? -63.38 -40.21 96.62 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 74.439999999999998 110.891 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.4 m-70 -95.33 -66.05 0.94 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.211 -0.449 . . . . 61.399999999999999 110.857 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mt -55.53 -69.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 72.129999999999995 111.159 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 116.14 -0.482 . . . . 64.349999999999994 111.169 179.935 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.1 tpp180 . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.835 0.35 . . . . 73.540000000000006 110.879 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -65.69 -28.64 69.22 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.157 -0.474 . . . . 73.129999999999995 110.927 -179.851 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -77.92 -34.23 51.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.111 -0.495 . . . . 73.239999999999995 110.895 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -77.27 -48.3 17.85 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.23 -0.441 . . . . 74.439999999999998 110.84 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 33.0 m -55.01 -32.0 26.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 116.161 -0.472 . . . . 71.450000000000003 111.123 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -68.58 -27.19 65.84 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.197 -0.456 . . . . 74.099999999999994 110.893 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -89.2 -42.06 11.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.16 -0.473 . . . . 74.349999999999994 110.911 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.8 mtt-85 -55.47 -27.04 45.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 74.430000000000007 110.863 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -53.91 -58.09 8.54 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 74.129999999999995 110.936 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.7 m-70 -85.37 -61.47 1.76 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.206 -0.452 . . . . 72.439999999999998 110.822 179.902 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 56.2 mt -52.37 -72.14 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.241 -0.436 . . . . 72.150000000000006 111.114 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.145 -0.479 . . . . 75.400000000000006 111.136 179.982 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 19.6 tpp180 . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.794 0.331 . . . . 72.439999999999998 110.863 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -58.0 -26.55 62.53 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 72.519999999999996 110.905 -179.844 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 97.6 mt -82.57 -26.97 31.87 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.113 -0.494 . . . . 70.209999999999994 110.868 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.9 t -85.1 -34.29 22.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 75.420000000000002 110.873 -179.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 23.6 m -72.25 -27.67 27.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 75.420000000000002 111.117 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.2 t80 -59.47 -26.21 65.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 74.150000000000006 110.904 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -85.47 -36.42 20.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 61.420000000000002 110.874 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.1 mmm180 -75.17 -26.34 59.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.194 -0.457 . . . . 75.209999999999994 110.876 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 tppt? -70.37 -25.67 63.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 73.200000000000003 110.91 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.2 m-70 -109.7 -68.23 0.94 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.231 -0.441 . . . . 74.430000000000007 110.836 179.882 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.5 mp -57.99 -70.52 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 72.230000000000004 111.142 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.146 -0.479 . . . . 74.0 111.17 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.7 tpp180 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.779 0.323 . . . . 74.420000000000002 110.864 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 40.9 m-85 -64.46 -26.01 68.25 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.206 -0.452 . . . . 64.340000000000003 110.866 -179.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -84.42 -25.83 28.73 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.148 -0.478 . . . . 74.540000000000006 110.931 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -86.04 -41.54 14.73 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.239999999999995 110.832 -179.923 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.2 m -58.39 -28.28 35.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.115 -0.493 . . . . 74.530000000000001 111.126 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -68.6 -26.78 65.55 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.198 -0.455 . . . . 74.510000000000005 110.889 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -88.8 -38.82 14.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.156 -0.475 . . . . 73.219999999999999 110.876 -179.905 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.9 mtt85 -56.78 -25.99 56.62 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.16 -0.473 . . . . 72.530000000000001 110.882 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.5 tppt? -67.52 -27.1 66.7 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.229 -0.442 . . . . 74.230000000000004 110.911 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -104.78 -61.98 1.39 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 73.450000000000003 110.849 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.9 mp -66.94 -68.11 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 74.219999999999999 111.13 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.182 -0.463 . . . . 72.239999999999995 111.107 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.0 tpt180 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.85 0.357 . . . . 75.209999999999994 110.901 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -62.27 -27.58 69.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 75.150000000000006 110.899 -179.861 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 46.5 mt -76.15 -37.97 57.31 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.117 -0.492 . . . . 64.519999999999996 110.93 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -73.36 -46.68 47.72 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.169 -0.469 . . . . 63.240000000000002 110.873 -179.912 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.6 m -59.85 -28.5 40.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.138 -0.483 . . . . 72.319999999999993 111.15 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -62.91 -29.81 71.06 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.181 -0.463 . . . . 74.209999999999994 110.861 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -89.32 -42.17 11.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.177 -0.465 . . . . 74.510000000000005 110.903 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 -61.54 -28.02 69.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 72.299999999999997 110.853 -179.91 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 13.3 tppt? -57.82 -47.92 81.22 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.175 -0.466 . . . . 75.030000000000001 110.902 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -91.27 -64.08 1.17 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 75.340000000000003 110.86 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 51.7 mt -51.96 -72.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.187 -0.46 . . . . 72.349999999999994 111.152 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 8.1 m . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.409999999999997 111.135 179.972 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.0 tpt180 . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.842 0.353 . . . . 74.439999999999998 110.882 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.0 m-85 -65.18 -26.31 68.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 74.120000000000005 110.927 -179.854 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.5 mp -83.11 -26.11 31.33 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.230000000000004 110.905 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 14.3 p -86.23 -45.21 11.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.169 -0.469 . . . . 74.5 110.85 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.9 m -52.89 -30.18 15.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 63.420000000000002 111.081 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -61.62 -31.29 71.36 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.449 . . . . 74.420000000000002 110.92 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -85.02 -33.51 22.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.178 -0.464 . . . . 72.319999999999993 110.893 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.1 mmt180 -76.11 -25.73 55.69 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.116 -0.493 . . . . 72.099999999999994 110.896 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.5 tppt? -83.31 -26.68 30.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.173 -0.467 . . . . 74.030000000000001 110.874 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -97.03 -62.89 1.19 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.223 -0.444 . . . . 73.530000000000001 110.875 179.894 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.6 mp -70.26 -59.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.185 -0.461 . . . . 73.299999999999997 111.12 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.3 m . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.17 -0.468 . . . . 72.230000000000004 111.12 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 . . . . . 0 C--O 1.232 0.154 0 CA-C-O 120.826 0.346 . . . . 75.129999999999995 110.813 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -59.83 -26.43 65.79 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.22 -0.445 . . . . 74.400000000000006 110.907 -179.807 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -76.21 -26.06 55.74 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.115 -0.493 . . . . 73.219999999999999 110.896 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.2 m -87.11 -48.93 7.66 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.189 -0.46 . . . . 70.230000000000004 110.852 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.2 m -55.78 -25.26 18.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.142 -0.481 . . . . 75.329999999999998 111.129 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.7 t80 -62.15 -29.15 70.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 74.129999999999995 110.846 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 53.9 m-85 -88.28 -33.28 18.1 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.195 -0.457 . . . . 75.099999999999994 110.886 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -75.77 -25.76 56.74 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 74.129999999999995 110.896 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 ttpp -84.11 -28.02 27.79 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 74.109999999999999 110.859 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.6 m-70 -94.85 -62.31 1.34 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.203 -0.453 . . . . 73.200000000000003 110.832 179.924 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mp -71.9 -61.22 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 74.430000000000007 111.123 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.196 -0.456 . . . . 60.32 111.162 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 23.3 tpp180 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.856 0.36 . . . . 75.420000000000002 110.891 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -61.44 -26.36 67.82 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.219 -0.446 . . . . 74.230000000000004 110.969 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.2 mp -83.93 -26.17 29.52 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.098 -0.501 . . . . 75.030000000000001 110.935 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.2 m -84.38 -42.3 15.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.182 -0.463 . . . . 73.129999999999995 110.826 -179.902 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 32.1 m -53.9 -31.12 20.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.142 -0.481 . . . . 74.329999999999998 111.147 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -62.19 -27.28 68.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 73.239999999999995 110.889 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -89.44 -33.9 16.65 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.139 -0.482 . . . . 74.329999999999998 110.858 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 43.7 mmm-85 -76.25 -26.05 55.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.218 -0.446 . . . . 63.549999999999997 110.83 -179.88 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.26 -25.89 33.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.19 -0.459 . . . . 63.140000000000001 110.851 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -98.55 -63.94 1.08 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.257 -0.429 . . . . 74.340000000000003 110.884 179.896 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.4 mp -68.52 -58.79 4.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 74.329999999999998 111.142 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 116.172 -0.467 . . . . 71.239999999999995 111.174 179.934 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.7 mp0 . . . . . 0 C--O 1.232 0.139 0 CA-C-O 120.854 0.359 . . . . 74.25 110.912 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 40.7 mttp -62.33 104.2 0.47 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.172 -0.467 . . . . 73.030000000000001 110.884 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.7 p90 -79.94 -28.0 39.73 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.248 -0.433 . . . . 65.409999999999997 110.902 179.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 29.0 mmt180 -54.87 -31.16 59.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.139 -0.482 . . . . 74.319999999999993 110.862 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.3 tpp85 -58.57 -30.82 67.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.195 -0.457 . . . . 73.329999999999998 110.899 -179.901 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 27.3 m-85 -80.09 -26.6 39.49 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.154 -0.475 . . . . 71.340000000000003 110.903 -179.837 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -74.47 -28.19 60.91 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.107 -0.497 . . . . 73.439999999999998 110.912 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.2 m -83.15 -48.71 10.24 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.218 -0.446 . . . . 75.329999999999998 110.835 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 22.6 m -58.12 -30.47 39.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.159 -0.473 . . . . 73.430000000000007 111.109 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 52.3 t80 -60.26 -26.48 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 73.420000000000002 110.864 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 -87.8 -46.63 9.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.177 -0.465 . . . . 75.329999999999998 110.824 -179.886 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -59.48 -28.95 67.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.147 -0.479 . . . . 72.120000000000005 110.912 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -57.5 -41.89 81.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 75.230000000000004 110.887 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 88.8 m-70 -96.33 -64.03 1.09 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 62.119999999999997 110.926 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.2 mt -52.51 -67.99 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 74.209999999999994 111.099 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.183 -0.462 . . . . 73.150000000000006 111.151 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 56.9 mp0 . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.92 0.391 . . . . 73.329999999999998 110.872 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 31.2 tptt -126.42 116.92 21.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 72.329999999999998 110.938 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -57.29 -27.55 62.24 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.216 -0.447 . . . . 73.120000000000005 110.896 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.6 mmm180 -55.0 -26.75 39.09 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.117 -0.492 . . . . 75.219999999999999 110.871 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 -66.55 -47.09 73.95 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.231 -0.44 . . . . 73.299999999999997 110.928 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.2 m-85 -57.91 -27.31 63.22 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.201 -0.454 . . . . 71.510000000000005 110.899 -179.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mp -77.25 -31.82 55.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.136 -0.484 . . . . 75.310000000000002 110.933 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 p -79.19 -43.04 24.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.165 -0.47 . . . . 74.420000000000002 110.851 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 21.4 m -64.08 -30.01 48.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.118 -0.492 . . . . 75.049999999999997 111.143 179.914 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 35.0 t80 -63.76 -26.38 68.61 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.208 -0.451 . . . . 73.200000000000003 110.902 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 19.9 m-85 -88.31 -42.36 12.28 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 73.409999999999997 110.877 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 45.1 mmm-85 -65.18 -29.06 69.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.137 -0.483 . . . . 75.439999999999998 110.864 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.2 tppt? -58.27 -51.11 71.16 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.221 -0.445 . . . . 73.409999999999997 110.876 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 99.0 m-70 -84.53 -57.9 2.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.217 -0.447 . . . . 72.319999999999993 110.861 179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 64.7 mt -59.86 -70.71 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 71.340000000000003 111.092 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.197 -0.456 . . . . 71.329999999999998 111.108 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.919 0.39 . . . . 71.310000000000002 110.928 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.73 -179.11 7.25 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.176 -0.466 . . . . 73.540000000000006 110.906 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -77.65 -29.14 51.51 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.23 -0.441 . . . . 71.319999999999993 110.88 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.8 mmt180 -54.36 -29.29 47.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.151 -0.477 . . . . 74.329999999999998 110.872 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 23.3 tpt180 -61.39 -41.71 97.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 72.120000000000005 110.816 -179.883 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 17.7 m-85 -65.27 -26.38 68.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.18 -0.463 . . . . 74.109999999999999 110.951 -179.845 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -84.01 -25.98 29.5 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.07 -0.514 . . . . 72.319999999999993 110.916 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 t -85.77 -44.21 12.7 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.206 -0.452 . . . . 63.32 110.829 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.1 m -53.84 -32.19 21.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 74.219999999999999 111.146 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -61.96 -27.43 68.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.163 -0.471 . . . . 75.299999999999997 110.863 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -88.62 -41.6 12.55 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.168 -0.469 . . . . 74.129999999999995 110.851 -179.912 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 49.1 mmt-85 -66.2 -30.9 71.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.155 -0.475 . . . . 74.340000000000003 110.875 -179.869 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tppt? -58.25 -49.83 75.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.174 -0.466 . . . . 72.450000000000003 110.873 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.1 m-70 -86.1 -63.26 1.35 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.253 -0.43 . . . . 74.329999999999998 110.862 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 60.8 mt -56.74 -71.61 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 116.181 -0.463 . . . . 73.319999999999993 111.147 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.23 -0.441 . . . . 71.530000000000001 111.158 179.916 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.951 0.405 . . . . 74.310000000000002 110.902 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -110.07 108.88 19.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.142 -0.481 . . . . 71.530000000000001 110.867 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.8 p90 -80.14 -28.09 38.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.192 -0.458 . . . . 73.530000000000001 110.904 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 20.5 mmt180 -56.75 -28.42 61.13 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 71.030000000000001 110.85 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 tpt180 -65.23 -43.74 90.44 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.198 -0.456 . . . . 72.209999999999994 110.879 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -60.13 -26.49 66.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.15 -0.477 . . . . 74.549999999999997 110.916 -179.822 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.54 -26.89 34.7 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.134 -0.485 . . . . 74.420000000000002 110.956 179.867 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.7 t -84.13 -40.81 17.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.202 -0.453 . . . . 75.530000000000001 110.851 -179.881 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.0 m -63.01 -31.46 52.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.097 -0.501 . . . . 72.519999999999996 111.099 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -66.32 -26.4 67.29 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.214 -0.448 . . . . 74.140000000000001 110.864 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -88.04 -42.54 12.34 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.158 -0.473 . . . . 75.420000000000002 110.902 -179.919 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 19.5 mmt180 -61.07 -29.66 69.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.18 -0.464 . . . . 74.409999999999997 110.82 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 tppt? -58.12 -46.14 86.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.236 -0.438 . . . . 71.409999999999997 110.906 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.4 m-70 -91.68 -64.86 1.06 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.233 -0.44 . . . . 74.030000000000001 110.904 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 55.5 mt -52.43 -72.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.192 -0.458 . . . . 72.329999999999998 111.113 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 27.1 m . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 74.310000000000002 111.157 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.906 0.384 . . . . 75.019999999999996 110.86 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 77.2 mttt -135.26 158.78 43.48 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 74.409999999999997 110.902 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 23.5 p90 -61.01 -27.73 68.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.215 -0.448 . . . . 73.439999999999998 110.887 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 22.3 mtt180 -62.35 -33.98 75.77 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 75.230000000000004 110.872 -179.89 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -76.59 -39.83 51.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.162 -0.472 . . . . 74.349999999999994 110.896 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.1 m-85 -68.72 -26.43 65.26 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.471 . . . . 73.510000000000005 110.934 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.4 mt -81.53 -26.32 35.19 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.107 -0.497 . . . . 75.109999999999999 110.964 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.2 p -85.47 -45.92 11.37 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.148 -0.478 . . . . 74.030000000000001 110.88 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.6 m -55.15 -30.82 24.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 71.0 111.12 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -65.04 -26.33 68.22 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.197 -0.456 . . . . 73.349999999999994 110.921 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -89.19 -42.5 11.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.155 -0.475 . . . . 72.010000000000005 110.851 -179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -64.71 -27.91 69.23 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 75.530000000000001 110.857 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -61.73 -51.09 69.78 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.178 -0.464 . . . . 74.420000000000002 110.88 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 83.4 m-70 -84.05 -60.46 2.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.222 -0.445 . . . . 63.140000000000001 110.888 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -58.54 -71.6 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.168 -0.469 . . . . 74.209999999999994 111.142 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 86.7 m . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.163 -0.471 . . . . 54.340000000000003 111.187 179.923 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.886 0.374 . . . . 73.420000000000002 110.864 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -120.41 73.14 0.98 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.167 -0.469 . . . . 74.129999999999995 110.875 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.1 p90 -75.95 -27.62 57.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.233 -0.44 . . . . 71.230000000000004 110.89 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 21.6 mmt180 -66.14 -26.57 67.5 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.101 -0.5 . . . . 74.510000000000005 110.919 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.9 tpp180 -76.2 -44.57 37.24 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.195 -0.457 . . . . 73.439999999999998 110.845 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 34.7 m-85 -57.75 -26.51 61.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.241 -0.436 . . . . 73.120000000000005 110.913 -179.836 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 65.7 mt -78.46 -27.46 46.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.074 -0.512 . . . . 75.409999999999997 110.908 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.8 m -82.46 -41.58 19.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 74.019999999999996 110.87 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 33.8 m -64.5 -32.32 57.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.127 -0.488 . . . . 72.049999999999997 111.142 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.6 t80 -59.18 -26.63 64.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.21 -0.45 . . . . 71.019999999999996 110.868 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.13 -42.5 12.98 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.121 -0.49 . . . . 64.420000000000002 110.872 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -63.68 -27.1 68.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.187 -0.461 . . . . 75.549999999999997 110.823 -179.905 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -59.43 -51.21 70.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.19 -0.459 . . . . 72.510000000000005 110.888 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -86.69 -60.95 1.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.251 -0.431 . . . . 73.340000000000003 110.838 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.0 mt -55.78 -71.71 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.243 -0.435 . . . . 74.019999999999996 111.095 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 89.7 m . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 116.116 -0.493 . . . . 73.400000000000006 111.168 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 24.7 mm-40 . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.916 0.389 . . . . 70.230000000000004 110.836 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.7 mttt -93.7 98.52 11.17 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 64.049999999999997 110.908 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 36.1 p90 -77.19 -29.52 54.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.185 -0.461 . . . . 72.530000000000001 110.883 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.26 -31.35 32.14 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.173 -0.467 . . . . 72.530000000000001 110.903 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -59.46 5.32 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.173 -0.467 . . . . 75.349999999999994 110.81 -179.885 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -54.84 -26.98 38.84 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.156 -0.475 . . . . 74.340000000000003 110.888 -179.804 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -78.55 -33.29 47.93 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.178 -0.465 . . . . 73.219999999999999 110.919 179.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 m -80.03 -50.71 9.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 71.019999999999996 110.85 -179.903 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.0 m -52.67 -31.49 16.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 116.068 -0.515 . . . . 75.510000000000005 111.135 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.4 t80 -58.53 -29.24 66.17 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.179 -0.464 . . . . 74.329999999999998 110.848 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.7 m-85 -85.74 -41.06 15.44 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 72.219999999999999 110.876 -179.902 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.4 mmt180 -66.56 -27.25 67.59 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.149 -0.478 . . . . 75.400000000000006 110.903 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.5 -47.36 84.3 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 74.310000000000002 110.904 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 97.2 m-70 -89.49 -62.95 1.36 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 75.439999999999998 110.861 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 59.6 mt -55.22 -71.16 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.209 -0.451 . . . . 72.400000000000006 111.165 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 48.9 m . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 116.159 -0.473 . . . . 71.510000000000005 111.149 179.966 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.8 pt-20 . . . . . 0 C--O 1.232 0.147 0 CA-C-O 120.868 0.366 . . . . 74.349999999999994 110.869 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.87 47.53 1.87 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.141 -0.481 . . . . 75.430000000000007 110.864 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 43.8 p90 -68.41 -26.32 65.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.232 -0.44 . . . . 71.200000000000003 110.917 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -52.03 -31.49 30.08 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.114 -0.494 . . . . 63.409999999999997 110.885 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 19.8 tpp85 -58.45 -42.46 87.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.195 -0.457 . . . . 71.25 110.867 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 38.5 m-85 -67.56 -26.36 66.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.177 -0.465 . . . . 74.129999999999995 110.897 -179.85 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.0 mp -82.14 -25.98 33.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.136 -0.484 . . . . 73.5 110.916 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.3 p -85.85 -45.95 11.07 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.17 -0.468 . . . . 71.140000000000001 110.856 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.5 m -53.96 -33.51 24.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.18 -0.464 . . . . 72.0 111.185 179.928 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -61.79 -27.13 68.53 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.141 -0.482 . . . . 75.109999999999999 110.847 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 16.7 m-85 -88.6 -41.42 12.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.159 -0.473 . . . . 75.030000000000001 110.883 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 21.0 mmt180 -66.23 -31.06 71.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 73.209999999999994 110.881 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.3 tppt? -58.12 -48.03 81.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.216 -0.447 . . . . 73.329999999999998 110.888 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.4 m-70 -89.08 -65.99 0.96 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.257 -0.428 . . . . 72.540000000000006 110.854 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 56.7 mt -52.94 -71.66 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.202 -0.454 . . . . 72.010000000000005 111.154 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.4 m . . . . . 0 C--N 1.33 -0.269 0 CA-C-N 116.171 -0.468 . . . . 74.340000000000003 111.157 179.957 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.938 0.399 . . . . 73.219999999999999 110.896 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.7 mmtm -118.46 66.99 0.77 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.464 . . . . 74.310000000000002 110.905 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 42.7 p90 -67.5 -26.35 66.3 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.229 -0.441 . . . . 73.310000000000002 110.847 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.77 -26.99 38.08 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.162 -0.472 . . . . 75.400000000000006 110.866 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.8 tpp180 -64.03 -42.32 97.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.227 -0.442 . . . . 74.549999999999997 110.905 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.4 m-85 -61.77 -28.09 69.2 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.455 . . . . 75.329999999999998 110.936 -179.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.8 mp -71.64 -26.12 62.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.133 -0.485 . . . . 74.230000000000004 110.901 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.6 m -85.84 -51.53 6.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.21 -0.45 . . . . 72.439999999999998 110.875 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.2 m -55.82 -25.4 18.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.121 -0.491 . . . . 75.109999999999999 111.162 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.3 t80 -61.16 -26.28 67.59 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.152 -0.476 . . . . 73.209999999999994 110.84 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 50.7 m-85 -89.94 -46.05 8.8 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.179 -0.464 . . . . 72.340000000000003 110.883 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.0 mmt85 -63.91 -37.12 86.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 74.450000000000003 110.853 -179.917 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -55.22 -51.28 67.1 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.187 -0.461 . . . . 75.239999999999995 110.923 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.6 m-70 -81.82 -67.4 0.78 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 74.219999999999999 110.886 179.881 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.0 mt -54.21 -71.97 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.157 -0.474 . . . . 73.530000000000001 111.128 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 65.420000000000002 111.175 179.904 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.3 pp20? . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.926 0.393 . . . . 72.140000000000001 110.85 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.2 mmtp -108.55 133.85 52.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.224 -0.444 . . . . 74.340000000000003 110.915 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 24.8 p90 -60.5 -29.72 69.27 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.272 -0.422 . . . . 75.019999999999996 110.863 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.3 mmt180 -63.71 -32.75 74.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.175 -0.466 . . . . 71.310000000000002 110.904 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.1 tpp180 -57.8 -47.74 81.71 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.182 -0.463 . . . . 75.109999999999999 110.856 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -62.01 -26.45 68.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 75.25 110.946 -179.873 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 78.3 mt -84.7 -26.67 27.56 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.144 -0.48 . . . . 75.099999999999994 110.945 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.7 m -83.22 -42.26 17.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.178 -0.465 . . . . 62.340000000000003 110.842 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -54.25 -38.43 39.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 116.158 -0.474 . . . . 71.549999999999997 111.124 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -61.11 -26.58 67.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.166 -0.47 . . . . 72.420000000000002 110.872 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -87.63 -46.36 9.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.157 -0.474 . . . . 74.120000000000005 110.867 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.8 mmp_? -60.21 -32.52 71.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.155 -0.475 . . . . 65.099999999999994 110.892 -179.885 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.0 tppt? -54.98 -49.06 72.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 75.329999999999998 110.925 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 89.8 m-70 -87.33 -64.16 1.19 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.206 -0.452 . . . . 75.310000000000002 110.871 179.851 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -53.85 -71.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.193 -0.458 . . . . 65.120000000000005 111.12 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 88.9 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.140000000000001 111.143 179.958 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.953 0.406 . . . . 72.109999999999999 110.87 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -160.92 151.85 18.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 73.109999999999999 110.888 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -69.93 -31.5 69.3 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.228 -0.442 . . . . 74.120000000000005 110.911 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.68 -42.87 65.15 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.126 -0.488 . . . . 74.109999999999999 110.919 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.6 tpp85 -64.43 -44.7 90.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 63.399999999999999 110.901 -179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -62.81 -26.32 68.68 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.207 -0.451 . . . . 74.209999999999994 110.938 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 62.2 mt -82.52 -25.95 32.95 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.111 -0.495 . . . . 64.129999999999995 110.973 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.7 t -85.96 -45.17 11.74 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.183 -0.462 . . . . 74.329999999999998 110.901 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.2 m -54.63 -30.27 21.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.102 -0.499 . . . . 71.140000000000001 111.129 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.1 m-85 -65.68 -26.5 67.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.167 -0.469 . . . . 70.299999999999997 110.903 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.5 m-85 -87.01 -45.27 10.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.135 -0.484 . . . . 73.319999999999993 110.89 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 mmp_? -61.0 -32.98 72.55 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.49 . . . . 71.219999999999999 110.884 -179.908 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -55.95 -44.77 78.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.167 -0.47 . . . . 75.109999999999999 110.932 179.928 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.8 m-70 -90.49 -64.94 1.06 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.217 -0.447 . . . . 74.450000000000003 110.873 179.857 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.9 mt -54.31 -70.51 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.16 -0.473 . . . . 72.409999999999997 111.093 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 90.4 m . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.136 -0.483 . . . . 72.0 111.135 179.968 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.883 0.373 . . . . 74.099999999999994 110.905 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.8 ttmm -85.89 81.18 8.64 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.159 -0.473 . . . . 73.299999999999997 110.919 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -60.78 -26.88 67.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.179 -0.464 . . . . 73.209999999999994 110.884 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 31.5 mtt-85 -54.14 -29.26 44.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.14 -0.482 . . . . 71.109999999999999 110.892 -179.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.1 tpt180 -58.02 -37.17 73.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.138 -0.483 . . . . 74.319999999999993 110.914 -179.923 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -72.14 -26.35 62.07 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.174 -0.466 . . . . 74.319999999999993 110.939 -179.897 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mp -81.01 -26.01 36.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.099 -0.5 . . . . 75.239999999999995 110.928 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.4 m -82.61 -45.26 14.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.168 -0.469 . . . . 72.340000000000003 110.833 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 16.9 m -52.96 -39.32 31.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.139 -0.482 . . . . 73.549999999999997 111.096 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -58.07 -26.93 63.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.150000000000006 110.883 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.8 m-85 -87.4 -44.05 11.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.155 -0.475 . . . . 74.230000000000004 110.884 -179.913 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 -62.99 -30.2 71.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.122 -0.49 . . . . 65.430000000000007 110.89 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.38 -49.43 77.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.191 -0.459 . . . . 75.310000000000002 110.922 179.91 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -87.05 -62.84 1.41 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.213 -0.448 . . . . 74.5 110.865 179.896 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.7 mt -54.95 -71.94 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 64.25 111.12 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 62.7 m . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.187 -0.461 . . . . 73.310000000000002 111.113 179.978 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.867 0.365 . . . . 63.049999999999997 110.89 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 37.1 mttt -87.24 63.42 7.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.161 -0.472 . . . . 74.299999999999997 110.887 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -61.9 -51.02 69.87 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 75.409999999999997 110.921 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.2 tpp180 -52.15 -34.7 46.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.12 -0.491 . . . . 74.329999999999998 110.849 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.5 tpp180 -60.09 -51.04 71.33 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.208 -0.451 . . . . 74.329999999999998 110.868 -179.883 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -54.64 -28.46 47.19 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.167 -0.47 . . . . 74.120000000000005 110.924 -179.819 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -76.46 -41.12 48.45 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.065 -0.516 . . . . 74.420000000000002 110.911 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 42.0 m -69.98 -45.26 67.71 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.193 -0.458 . . . . 74.349999999999994 110.893 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.5 m -62.02 -29.91 47.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.156 -0.474 . . . . 74.349999999999994 111.142 179.897 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.6 t80 -59.19 -28.71 66.88 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.169 -0.469 . . . . 70.439999999999998 110.885 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -87.97 -39.61 14.57 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.137 -0.483 . . . . 75.319999999999993 110.849 -179.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -68.95 -28.1 66.33 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.129 -0.487 . . . . 75.219999999999999 110.843 -179.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.5 tppt? -63.38 -40.21 96.62 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 74.439999999999998 110.891 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.4 m-70 -95.33 -66.05 0.94 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.211 -0.449 . . . . 61.399999999999999 110.857 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mt -55.53 -69.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 72.129999999999995 111.159 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 116.14 -0.482 . . . . 64.349999999999994 111.169 179.935 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.881 0.372 . . . . 73.349999999999994 110.84 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -66.34 -51.21 59.57 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.149 -0.478 . . . . 75.400000000000006 110.889 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 4.8 t80 -69.05 -31.64 70.56 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.218 -0.446 . . . . 72.530000000000001 110.89 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 11.0 mpt_? -61.67 -29.74 70.28 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.11 -0.496 . . . . 74.349999999999994 110.885 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.1 tpp180 -64.54 -35.3 80.53 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.17 -0.468 . . . . 73.540000000000006 110.879 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -65.69 -28.64 69.22 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.157 -0.474 . . . . 73.129999999999995 110.927 -179.851 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -77.92 -34.23 51.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.111 -0.495 . . . . 73.239999999999995 110.895 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -77.27 -48.3 17.85 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.23 -0.441 . . . . 74.439999999999998 110.84 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 33.0 m -55.01 -32.0 26.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 116.161 -0.472 . . . . 71.450000000000003 111.123 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -68.58 -27.19 65.84 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.197 -0.456 . . . . 74.099999999999994 110.893 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -89.2 -42.06 11.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.16 -0.473 . . . . 74.349999999999994 110.911 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.8 mtt-85 -55.47 -27.04 45.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 74.430000000000007 110.863 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -53.91 -58.09 8.54 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 74.129999999999995 110.936 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.7 m-70 -85.37 -61.47 1.76 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.206 -0.452 . . . . 72.439999999999998 110.822 179.902 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 56.2 mt -52.37 -72.14 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.241 -0.436 . . . . 72.150000000000006 111.114 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.145 -0.479 . . . . 75.400000000000006 111.136 179.982 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.932 0.396 . . . . 65.239999999999995 110.9 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.6 tptt -157.89 144.24 17.59 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.135 -0.484 . . . . 75.010000000000005 110.888 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 22.0 t80 -67.94 -34.82 77.31 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.235 -0.439 . . . . 75.439999999999998 110.885 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 29.6 mtt-85 -61.01 -28.17 68.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 74.439999999999998 110.85 -179.914 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 19.6 tpp180 -69.33 -50.28 47.95 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 72.439999999999998 110.863 -179.924 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -58.0 -26.55 62.53 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 72.519999999999996 110.905 -179.844 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 97.6 mt -82.57 -26.97 31.87 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.113 -0.494 . . . . 70.209999999999994 110.868 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.9 t -85.1 -34.29 22.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 75.420000000000002 110.873 -179.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 23.6 m -72.25 -27.67 27.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 75.420000000000002 111.117 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.2 t80 -59.47 -26.21 65.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 74.150000000000006 110.904 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.6 m-85 -85.47 -36.42 20.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 61.420000000000002 110.874 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.1 mmm180 -75.17 -26.34 59.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.194 -0.457 . . . . 75.209999999999994 110.876 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 tppt? -70.37 -25.67 63.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 73.200000000000003 110.91 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.2 m-70 -109.7 -68.23 0.94 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.231 -0.441 . . . . 74.430000000000007 110.836 179.882 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.5 mp -57.99 -70.52 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 72.230000000000004 111.142 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.146 -0.479 . . . . 74.0 111.17 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.6 pm0 . . . . . 0 C--O 1.231 0.1 0 CA-C-O 120.927 0.394 . . . . 75.310000000000002 110.902 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.5 mttp -122.62 -70.05 0.8 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.146 -0.479 . . . . 71.209999999999994 110.88 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -84.36 -30.41 25.47 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.17 -0.468 . . . . 74.140000000000001 110.829 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 10.3 mpt_? -58.86 -26.85 64.6 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.221 -0.445 . . . . 65.219999999999999 110.883 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.7 tpp180 -64.26 -36.86 85.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.224 -0.444 . . . . 74.420000000000002 110.864 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 40.9 m-85 -64.46 -26.01 68.25 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.206 -0.452 . . . . 64.340000000000003 110.866 -179.821 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -84.42 -25.83 28.73 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.148 -0.478 . . . . 74.540000000000006 110.931 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -86.04 -41.54 14.73 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.239999999999995 110.832 -179.923 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.2 m -58.39 -28.28 35.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.115 -0.493 . . . . 74.530000000000001 111.126 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -68.6 -26.78 65.55 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.198 -0.455 . . . . 74.510000000000005 110.889 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.9 m-85 -88.8 -38.82 14.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.156 -0.475 . . . . 73.219999999999999 110.876 -179.905 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.9 mtt85 -56.78 -25.99 56.62 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.16 -0.473 . . . . 72.530000000000001 110.882 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.5 tppt? -67.52 -27.1 66.7 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.229 -0.442 . . . . 74.230000000000004 110.911 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -104.78 -61.98 1.39 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 73.450000000000003 110.849 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.9 mp -66.94 -68.11 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 74.219999999999999 111.13 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.182 -0.463 . . . . 72.239999999999995 111.107 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.93 0.395 . . . . 71.439999999999998 110.865 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -115.46 37.28 3.62 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.131 -0.486 . . . . 74.430000000000007 110.869 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -59.74 -26.54 65.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.217 -0.447 . . . . 75.519999999999996 110.907 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -52.45 -40.94 62.85 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.09 -0.505 . . . . 74.519999999999996 110.895 -179.908 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.0 tpt180 -57.29 -48.42 78.94 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.198 -0.456 . . . . 75.209999999999994 110.901 -179.911 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -62.27 -27.58 69.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 75.150000000000006 110.899 -179.861 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 46.5 mt -76.15 -37.97 57.31 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.117 -0.492 . . . . 64.519999999999996 110.93 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -73.36 -46.68 47.72 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.169 -0.469 . . . . 63.240000000000002 110.873 -179.912 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.6 m -59.85 -28.5 40.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.138 -0.483 . . . . 72.319999999999993 111.15 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -62.91 -29.81 71.06 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.181 -0.463 . . . . 74.209999999999994 110.861 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -89.32 -42.17 11.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.177 -0.465 . . . . 74.510000000000005 110.903 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 -61.54 -28.02 69.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 72.299999999999997 110.853 -179.91 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 13.3 tppt? -57.82 -47.92 81.22 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.175 -0.466 . . . . 75.030000000000001 110.902 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -91.27 -64.08 1.17 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 75.340000000000003 110.86 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 51.7 mt -51.96 -72.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.187 -0.46 . . . . 72.349999999999994 111.152 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 8.1 m . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.409999999999997 111.135 179.972 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 40.9 tt0 . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.907 0.384 . . . . 75.049999999999997 110.877 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.7 ptmt -60.7 -31.68 70.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.179 -0.464 . . . . 74.430000000000007 110.937 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -82.72 -46.16 13.53 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.2 -0.454 . . . . 75.129999999999995 110.909 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.8 tmm_? -52.06 -34.27 42.78 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 75.040000000000006 110.876 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.0 tpt180 -56.36 -47.81 78.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.439999999999998 110.882 -179.907 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.0 m-85 -65.18 -26.31 68.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 74.120000000000005 110.927 -179.854 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.5 mp -83.11 -26.11 31.33 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.230000000000004 110.905 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 14.3 p -86.23 -45.21 11.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.169 -0.469 . . . . 74.5 110.85 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 34.9 m -52.89 -30.18 15.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 63.420000000000002 111.081 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -61.62 -31.29 71.36 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.449 . . . . 74.420000000000002 110.92 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -85.02 -33.51 22.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.178 -0.464 . . . . 72.319999999999993 110.893 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.1 mmt180 -76.11 -25.73 55.69 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.116 -0.493 . . . . 72.099999999999994 110.896 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.5 tppt? -83.31 -26.68 30.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.173 -0.467 . . . . 74.030000000000001 110.874 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -97.03 -62.89 1.19 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.223 -0.444 . . . . 73.530000000000001 110.875 179.894 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.6 mp -70.26 -59.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.185 -0.461 . . . . 73.299999999999997 111.12 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.3 m . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.17 -0.468 . . . . 72.230000000000004 111.12 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.898 0.38 . . . . 75.219999999999999 110.923 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 29.5 mmtp -65.54 151.44 46.41 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.175 -0.466 . . . . 75.140000000000001 110.888 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 42.6 p90 -66.64 -29.74 69.84 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.44 . . . . 74.439999999999998 110.842 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.79 -26.21 65.09 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.158 -0.474 . . . . 72.230000000000004 110.859 -179.898 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 -76.85 -27.32 55.05 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.177 -0.465 . . . . 75.129999999999995 110.813 -179.865 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -59.83 -26.43 65.79 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.22 -0.445 . . . . 74.400000000000006 110.907 -179.807 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -76.21 -26.06 55.74 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.115 -0.493 . . . . 73.219999999999999 110.896 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.2 m -87.11 -48.93 7.66 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.189 -0.46 . . . . 70.230000000000004 110.852 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.2 m -55.78 -25.26 18.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.142 -0.481 . . . . 75.329999999999998 111.129 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.7 t80 -62.15 -29.15 70.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 74.129999999999995 110.846 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 53.9 m-85 -88.28 -33.28 18.1 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.195 -0.457 . . . . 75.099999999999994 110.886 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -75.77 -25.76 56.74 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 74.129999999999995 110.896 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 ttpp -84.11 -28.02 27.79 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 74.109999999999999 110.859 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.6 m-70 -94.85 -62.31 1.34 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.203 -0.453 . . . . 73.200000000000003 110.832 179.924 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mp -71.9 -61.22 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 74.430000000000007 111.123 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.196 -0.456 . . . . 60.32 111.162 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 52.1 mt-10 . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.945 0.402 . . . . 63.549999999999997 110.865 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 34.4 mmtm -123.15 70.16 1.02 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.166 -0.47 . . . . 74.340000000000003 110.877 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 44.2 t80 -85.56 -27.22 25.67 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.252 -0.431 . . . . 74.439999999999998 110.895 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 31.5 mmt180 -67.55 -26.25 66.22 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.143 -0.48 . . . . 74.209999999999994 110.882 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 23.3 tpp180 -58.34 -46.23 86.63 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.168 -0.469 . . . . 75.420000000000002 110.891 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -61.44 -26.36 67.82 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.219 -0.446 . . . . 74.230000000000004 110.969 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.2 mp -83.93 -26.17 29.52 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.098 -0.501 . . . . 75.030000000000001 110.935 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.2 m -84.38 -42.3 15.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.182 -0.463 . . . . 73.129999999999995 110.826 -179.902 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 32.1 m -53.9 -31.12 20.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.142 -0.481 . . . . 74.329999999999998 111.147 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -62.19 -27.28 68.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 73.239999999999995 110.889 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -89.44 -33.9 16.65 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.139 -0.482 . . . . 74.329999999999998 110.858 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 43.7 mmm-85 -76.25 -26.05 55.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.218 -0.446 . . . . 63.549999999999997 110.83 -179.88 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.26 -25.89 33.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.19 -0.459 . . . . 63.140000000000001 110.851 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -98.55 -63.94 1.08 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.257 -0.429 . . . . 74.340000000000003 110.884 179.896 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.4 mp -68.52 -58.79 4.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 74.329999999999998 111.142 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 116.172 -0.467 . . . . 71.239999999999995 111.174 179.934 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.614 ' O ' HG13 ' A' ' 9' ' ' VAL . 20.3 tpp85 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.834 0.35 . . . . 72.22 110.899 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.469 ' HA ' HG22 ' A' ' 9' ' ' VAL . 27.3 m-85 -80.09 -26.6 39.49 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.154 -0.475 . . . . 62.12 110.903 -179.837 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -74.47 -28.19 60.91 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.107 -0.497 . . . . 73.44 110.912 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.2 m -83.15 -48.71 10.24 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.218 -0.446 . . . . 71.14 110.835 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.614 HG13 ' O ' ' A' ' 5' ' ' ARG . 22.6 m -58.12 -30.47 39.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.159 -0.473 . . . . 70.53 111.109 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 52.3 t80 -60.26 -26.48 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 73.42 110.864 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.412 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.8 m-85 -87.8 -46.63 9.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.177 -0.465 . . . . 75.33 110.824 -179.886 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -59.48 -28.95 67.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.147 -0.479 . . . . 72.12 110.912 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -57.5 -41.89 81.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 73.15 110.887 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 88.8 m-70 -96.33 -64.03 1.09 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 54.12 110.926 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.412 HD12 ' HB3' ' A' ' 11' ' ' PHE . 57.2 mt -52.51 -67.99 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 74.21 111.099 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.183 -0.462 . . . . 73.1 111.151 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 120.84 0.352 . . . . 73.3 110.928 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.427 ' HA ' HG22 ' A' ' 9' ' ' VAL . 26.2 m-85 -57.91 -27.31 63.22 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.201 -0.454 . . . . 63.13 110.899 -179.881 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mp -77.25 -31.82 55.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.136 -0.484 . . . . 55.42 110.933 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 p -79.19 -43.04 24.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.165 -0.47 . . . . 64.53 110.851 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.427 HG22 ' HA ' ' A' ' 6' ' ' TYR . 21.4 m -64.08 -30.01 48.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.118 -0.492 . . . . 51.33 111.143 179.914 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 35.0 t80 -63.76 -26.38 68.61 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.208 -0.451 . . . . 64.25 110.902 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 19.9 m-85 -88.31 -42.36 12.28 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 73.41 110.877 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 45.1 mmm-85 -65.18 -29.06 69.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.137 -0.483 . . . . 73.43 110.864 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.2 tppt? -58.27 -51.11 71.16 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.221 -0.445 . . . . 54.12 110.876 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 99.0 m-70 -84.53 -57.9 2.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.217 -0.447 . . . . 63.43 110.861 179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 64.7 mt -59.86 -70.71 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 71.14 111.092 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.197 -0.456 . . . . 71.21 111.108 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpt180 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.805 0.336 . . . . 62.02 110.816 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 17.7 m-85 -65.27 -26.38 68.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.18 -0.463 . . . . 71.32 110.951 -179.845 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -84.01 -25.98 29.5 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.07 -0.514 . . . . 61.32 110.916 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 t -85.77 -44.21 12.7 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.206 -0.452 . . . . 62.15 110.829 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 35.1 m -53.84 -32.19 21.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 74.22 111.146 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.472 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.2 m-85 -61.96 -27.43 68.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.163 -0.471 . . . . 63.44 110.863 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -88.62 -41.6 12.55 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.168 -0.469 . . . . 74.13 110.851 -179.912 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 49.1 mmt-85 -66.2 -30.9 71.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.155 -0.475 . . . . 74.34 110.875 -179.869 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tppt? -58.25 -49.83 75.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.174 -0.466 . . . . 65.34 110.873 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.1 m-70 -86.1 -63.26 1.35 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.253 -0.43 . . . . 74.33 110.862 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 60.8 mt -56.74 -71.61 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 116.181 -0.463 . . . . 63.23 111.147 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.23 -0.441 . . . . 71.53 111.158 179.916 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 tpt180 . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.845 0.355 . . . . 65.34 110.879 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -60.13 -26.49 66.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.15 -0.477 . . . . 74.55 110.916 -179.822 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.54 -26.89 34.7 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.134 -0.485 . . . . 74.42 110.956 179.867 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.7 t -84.13 -40.81 17.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.202 -0.453 . . . . 75.53 110.851 -179.881 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.0 m -63.01 -31.46 52.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.097 -0.501 . . . . 51.13 111.099 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -66.32 -26.4 67.29 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.214 -0.448 . . . . 74.14 110.864 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.529 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.4 m-85 -88.04 -42.54 12.34 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.158 -0.473 . . . . 64.42 110.902 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 19.5 mmt180 -61.07 -29.66 69.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.18 -0.464 . . . . 70.32 110.82 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 tppt? -58.12 -46.14 86.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.236 -0.438 . . . . 70.02 110.906 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.4 m-70 -91.68 -64.86 1.06 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.233 -0.44 . . . . 74.03 110.904 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.529 HD12 ' HB3' ' A' ' 11' ' ' PHE . 55.5 mt -52.43 -72.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.192 -0.458 . . . . 72.33 111.113 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 27.1 m . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 74.31 111.157 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.639 ' O ' HG13 ' A' ' 9' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.855 0.36 . . . . 74.35 110.896 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.1 m-85 -68.72 -26.43 65.26 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.471 . . . . 73.51 110.934 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.4 mt -81.53 -26.32 35.19 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.107 -0.497 . . . . 75.11 110.964 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.2 p -85.47 -45.92 11.37 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.148 -0.478 . . . . 74.03 110.88 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.6 m -55.15 -30.82 24.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 64.43 111.12 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.45 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.0 m-85 -65.04 -26.33 68.22 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.197 -0.456 . . . . 63.2 110.921 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -89.19 -42.5 11.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.155 -0.475 . . . . 71.13 110.851 -179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -64.71 -27.91 69.23 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 75.53 110.857 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -61.73 -51.09 69.78 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.178 -0.464 . . . . 74.02 110.88 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 83.4 m-70 -84.05 -60.46 2.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.222 -0.445 . . . . 63.14 110.888 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -58.54 -71.6 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.168 -0.469 . . . . 74.21 111.142 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 86.7 m . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.163 -0.471 . . . . 53.25 111.187 179.923 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.9 tpp180 . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.844 0.354 . . . . 71.04 110.845 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.425 ' HA ' HG22 ' A' ' 9' ' ' VAL . 34.7 m-85 -57.75 -26.51 61.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.241 -0.436 . . . . 73.12 110.913 -179.836 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 65.7 mt -78.46 -27.46 46.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.074 -0.512 . . . . 73.1 110.908 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.8 m -82.46 -41.58 19.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 63.33 110.87 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.425 HG22 ' HA ' ' A' ' 6' ' ' TYR . 33.8 m -64.5 -32.32 57.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.127 -0.488 . . . . 61.13 111.142 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.6 t80 -59.18 -26.63 64.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.21 -0.45 . . . . 64.25 110.868 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.13 -42.5 12.98 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.121 -0.49 . . . . 64.42 110.872 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -63.68 -27.1 68.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.187 -0.461 . . . . 75.55 110.823 -179.905 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -59.43 -51.21 70.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.19 -0.459 . . . . 64.05 110.888 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -86.69 -60.95 1.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.251 -0.431 . . . . 73.33 110.838 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.0 mt -55.78 -71.71 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.243 -0.435 . . . . 60.21 111.095 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 89.7 m . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 116.116 -0.493 . . . . 63.05 111.168 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.847 0.356 . . . . 71.24 110.81 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -54.84 -26.98 38.84 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.156 -0.475 . . . . 74.34 110.888 -179.804 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -78.55 -33.29 47.93 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.178 -0.465 . . . . 73.22 110.919 179.928 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 m -80.03 -50.71 9.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 71.02 110.85 -179.903 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.0 m -52.67 -31.49 16.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 116.068 -0.515 . . . . 75.51 111.135 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.4 t80 -58.53 -29.24 66.17 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.179 -0.464 . . . . 72.42 110.848 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.466 ' HB3' HD12 ' A' ' 15' ' ' ILE . 10.7 m-85 -85.74 -41.06 15.44 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 70.32 110.876 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.4 mmt180 -66.56 -27.25 67.59 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.149 -0.478 . . . . 75.4 110.903 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.5 -47.36 84.3 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 74.31 110.904 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 97.2 m-70 -89.49 -62.95 1.36 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 60.54 110.861 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.466 HD12 ' HB3' ' A' ' 11' ' ' PHE . 59.6 mt -55.22 -71.16 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.209 -0.451 . . . . 72.4 111.165 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 48.9 m . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 116.159 -0.473 . . . . 71.51 111.149 179.966 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.641 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.8 tpp85 . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.805 0.336 . . . . 71.15 110.867 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 38.5 m-85 -67.56 -26.36 66.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.177 -0.465 . . . . 74.13 110.897 -179.85 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.0 mp -82.14 -25.98 33.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.136 -0.484 . . . . 73.5 110.916 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.3 p -85.85 -45.95 11.07 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.17 -0.468 . . . . 64.32 110.856 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.641 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.5 m -53.96 -33.51 24.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.18 -0.464 . . . . 72.0 111.185 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.471 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -61.79 -27.13 68.53 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.141 -0.482 . . . . 75.11 110.847 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' HD12 ' A' ' 15' ' ' ILE . 16.7 m-85 -88.6 -41.42 12.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.159 -0.473 . . . . 75.03 110.883 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 21.0 mmt180 -66.23 -31.06 71.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 73.21 110.881 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.3 tppt? -58.12 -48.03 81.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.216 -0.447 . . . . 72.34 110.888 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.4 m-70 -89.08 -65.99 0.96 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.257 -0.428 . . . . 72.41 110.854 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.401 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.7 mt -52.94 -71.66 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.202 -0.454 . . . . 64.4 111.154 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.4 m . . . . . 0 C--N 1.33 -0.269 0 CA-C-N 116.171 -0.468 . . . . 72.33 111.157 179.957 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.8 tpp180 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.809 0.338 . . . . 74.55 110.905 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.5 ' HA ' HG22 ' A' ' 9' ' ' VAL . 25.4 m-85 -61.77 -28.09 69.2 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.455 . . . . 75.33 110.936 -179.895 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.8 mp -71.64 -26.12 62.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.133 -0.485 . . . . 74.23 110.901 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.6 m -85.84 -51.53 6.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.21 -0.45 . . . . 64.23 110.875 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.5 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.82 -25.4 18.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.121 -0.491 . . . . 74.12 111.162 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.3 t80 -61.16 -26.28 67.59 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.152 -0.476 . . . . 64.34 110.84 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 50.7 m-85 -89.94 -46.05 8.8 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.179 -0.464 . . . . 72.34 110.883 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.0 mmt85 -63.91 -37.12 86.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 72.04 110.853 -179.917 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -55.22 -51.28 67.1 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.187 -0.461 . . . . 74.33 110.923 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.6 m-70 -81.82 -67.4 0.78 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 65.04 110.886 179.881 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.0 mt -54.21 -71.97 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.157 -0.474 . . . . 72.35 111.128 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 65.42 111.175 179.904 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.1 tpp180 . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.793 0.33 . . . . 73.4 110.856 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -62.01 -26.45 68.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 75.25 110.946 -179.873 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 78.3 mt -84.7 -26.67 27.56 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.144 -0.48 . . . . 75.1 110.945 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.7 m -83.22 -42.26 17.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.178 -0.465 . . . . 52.25 110.842 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -54.25 -38.43 39.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 116.158 -0.474 . . . . 61.44 111.124 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -61.11 -26.58 67.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.166 -0.47 . . . . 71.43 110.872 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -87.63 -46.36 9.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.157 -0.474 . . . . 74.12 110.867 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.8 mmp_? -60.21 -32.52 71.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.155 -0.475 . . . . 65.1 110.892 -179.885 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.0 tppt? -54.98 -49.06 72.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 74.33 110.925 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 89.8 m-70 -87.33 -64.16 1.19 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.206 -0.452 . . . . 74.25 110.871 179.851 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -53.85 -71.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.193 -0.458 . . . . 54.31 111.12 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 88.9 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.14 111.143 179.958 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.6 tpp85 . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.794 0.33 . . . . 63.4 110.901 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -62.81 -26.32 68.68 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.207 -0.451 . . . . 74.21 110.938 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 62.2 mt -82.52 -25.95 32.95 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.111 -0.495 . . . . 54.31 110.973 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.7 t -85.96 -45.17 11.74 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.183 -0.462 . . . . 61.14 110.901 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.532 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -54.63 -30.27 21.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.102 -0.499 . . . . 54.21 111.129 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.482 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -65.68 -26.5 67.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.167 -0.469 . . . . 70.3 110.903 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.5 m-85 -87.01 -45.27 10.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.135 -0.484 . . . . 73.32 110.89 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 mmp_? -61.0 -32.98 72.55 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.49 . . . . 71.22 110.884 -179.908 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -55.95 -44.77 78.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.167 -0.47 . . . . 75.0 110.932 179.928 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.8 m-70 -90.49 -64.94 1.06 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.217 -0.447 . . . . 74.45 110.873 179.857 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.9 mt -54.31 -70.51 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.16 -0.473 . . . . 72.41 111.093 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 90.4 m . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.136 -0.483 . . . . 64.41 111.135 179.968 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.413 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.1 tpt180 . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.851 0.358 . . . . 72.53 110.914 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -72.14 -26.35 62.07 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.174 -0.466 . . . . 74.32 110.939 -179.897 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mp -81.01 -26.01 36.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.099 -0.5 . . . . 75.24 110.928 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.4 m -82.61 -45.26 14.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.168 -0.469 . . . . 72.2 110.833 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 5' ' ' ARG . 16.9 m -52.96 -39.32 31.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.139 -0.482 . . . . 73.55 111.096 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -58.07 -26.93 63.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 72.44 110.883 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.8 m-85 -87.4 -44.05 11.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.155 -0.475 . . . . 63.5 110.884 -179.913 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 -62.99 -30.2 71.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.122 -0.49 . . . . 65.43 110.89 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.38 -49.43 77.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.191 -0.459 . . . . 72.03 110.922 179.91 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -87.05 -62.84 1.41 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.213 -0.448 . . . . 74.5 110.865 179.896 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.7 mt -54.95 -71.94 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 52.12 111.12 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 62.7 m . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.187 -0.461 . . . . 54.03 111.113 179.978 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.5 tpp180 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.827 0.346 . . . . 73.11 110.868 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -54.64 -28.46 47.19 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.167 -0.47 . . . . 71.12 110.924 -179.819 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -76.46 -41.12 48.45 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.065 -0.516 . . . . 74.42 110.911 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 42.0 m -69.98 -45.26 67.71 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.193 -0.458 . . . . 74.35 110.893 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.5 m -62.02 -29.91 47.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.156 -0.474 . . . . 74.35 111.142 179.897 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.6 t80 -59.19 -28.71 66.88 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.169 -0.469 . . . . 70.44 110.885 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -87.97 -39.61 14.57 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.137 -0.483 . . . . 75.32 110.849 -179.895 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -68.95 -28.1 66.33 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.129 -0.487 . . . . 75.22 110.843 -179.89 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.5 tppt? -63.38 -40.21 96.62 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 74.44 110.891 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.4 m-70 -95.33 -66.05 0.94 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.211 -0.449 . . . . 55.11 110.857 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mt -55.53 -69.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 64.32 111.159 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 116.14 -0.482 . . . . 64.35 111.169 179.935 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.606 ' O ' HG13 ' A' ' 9' ' ' VAL . 18.1 tpp180 . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.835 0.35 . . . . 72.21 110.879 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -65.69 -28.64 69.22 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.157 -0.474 . . . . 72.23 110.927 -179.851 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -77.92 -34.23 51.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.111 -0.495 . . . . 73.24 110.895 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -77.27 -48.3 17.85 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.23 -0.441 . . . . 62.42 110.84 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.606 HG13 ' O ' ' A' ' 5' ' ' ARG . 33.0 m -55.01 -32.0 26.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 116.161 -0.472 . . . . 63.3 111.123 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -68.58 -27.19 65.84 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.197 -0.456 . . . . 72.05 110.893 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.605 ' HB3' HD12 ' A' ' 15' ' ' ILE . 3.7 m-85 -89.2 -42.06 11.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.16 -0.473 . . . . 74.35 110.911 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.8 mtt-85 -55.47 -27.04 45.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 74.43 110.863 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -53.91 -58.09 8.54 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 70.04 110.936 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.7 m-70 -85.37 -61.47 1.76 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.206 -0.452 . . . . 72.44 110.822 179.902 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.605 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.2 mt -52.37 -72.14 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.241 -0.436 . . . . 70.45 111.114 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.145 -0.479 . . . . 75.4 111.136 179.982 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.481 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.6 tpp180 . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.794 0.331 . . . . 72.44 110.863 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.407 ' HA ' HG22 ' A' ' 9' ' ' VAL . 35.1 m-85 -58.0 -26.55 62.53 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 72.44 110.905 -179.844 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 97.6 mt -82.57 -26.97 31.87 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.113 -0.494 . . . . 64.41 110.868 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.9 t -85.1 -34.29 22.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 64.44 110.873 -179.903 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.481 HG13 ' O ' ' A' ' 5' ' ' ARG . 23.6 m -72.25 -27.67 27.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.05 111.117 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.2 t80 -59.47 -26.21 65.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 74.15 110.904 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.52 ' O ' HD12 ' A' ' 15' ' ' ILE . 29.6 m-85 -85.47 -36.42 20.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 61.42 110.874 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.1 mmm180 -75.17 -26.34 59.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.194 -0.457 . . . . 54.44 110.876 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 tppt? -70.37 -25.67 63.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 71.31 110.91 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.2 m-70 -109.7 -68.23 0.94 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.231 -0.441 . . . . 74.43 110.836 179.882 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.52 HD12 ' O ' ' A' ' 11' ' ' PHE . 2.5 mp -57.99 -70.52 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 72.23 111.142 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.146 -0.479 . . . . 74.0 111.17 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 16.7 tpp180 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.779 0.323 . . . . 74.42 110.864 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 40.9 m-85 -64.46 -26.01 68.25 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.206 -0.452 . . . . 64.34 110.866 -179.821 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -84.42 -25.83 28.73 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.148 -0.478 . . . . 74.54 110.931 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -86.04 -41.54 14.73 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.24 110.832 -179.923 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -58.39 -28.28 35.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.115 -0.493 . . . . 60.41 111.126 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.493 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.3 m-85 -68.6 -26.78 65.55 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.198 -0.455 . . . . 63.13 110.889 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.475 ' HB3' HD13 ' A' ' 15' ' ' ILE . 6.9 m-85 -88.8 -38.82 14.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.156 -0.475 . . . . 73.22 110.876 -179.905 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.9 mtt85 -56.78 -25.99 56.62 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.16 -0.473 . . . . 72.53 110.882 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.5 tppt? -67.52 -27.1 66.7 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.229 -0.442 . . . . 61.4 110.911 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -104.78 -61.98 1.39 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 54.51 110.849 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.522 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.9 mp -66.94 -68.11 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 70.32 111.13 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.182 -0.463 . . . . 72.24 111.107 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.52 ' O ' HG13 ' A' ' 9' ' ' VAL . 30.0 tpt180 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.85 0.357 . . . . 75.21 110.901 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -62.27 -27.58 69.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 61.22 110.899 -179.861 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 46.5 mt -76.15 -37.97 57.31 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.117 -0.492 . . . . 64.52 110.93 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -73.36 -46.68 47.72 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.169 -0.469 . . . . 35.15 110.873 -179.912 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.52 HG13 ' O ' ' A' ' 5' ' ' ARG . 19.6 m -59.85 -28.5 40.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.138 -0.483 . . . . 72.32 111.15 179.892 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -62.91 -29.81 71.06 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.181 -0.463 . . . . 62.21 110.861 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.53 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.1 m-85 -89.32 -42.17 11.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.177 -0.465 . . . . 74.43 110.903 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 -61.54 -28.02 69.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 51.14 110.853 -179.91 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 13.3 tppt? -57.82 -47.92 81.22 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.175 -0.466 . . . . 72.04 110.902 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -91.27 -64.08 1.17 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 74.3 110.86 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.53 HD12 ' HB3' ' A' ' 11' ' ' PHE . 51.7 mt -51.96 -72.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.187 -0.46 . . . . 72.35 111.152 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 8.1 m . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.24 111.135 179.972 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.65 ' O ' HG13 ' A' ' 9' ' ' VAL . 12.0 tpt180 . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.842 0.353 . . . . 74.44 110.882 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.0 m-85 -65.18 -26.31 68.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 74.12 110.927 -179.854 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.5 mp -83.11 -26.11 31.33 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.23 110.905 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 14.3 p -86.23 -45.21 11.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.169 -0.469 . . . . 74.5 110.85 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.65 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.9 m -52.89 -30.18 15.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 41.43 111.081 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -61.62 -31.29 71.36 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.449 . . . . 74.42 110.92 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -85.02 -33.51 22.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.178 -0.464 . . . . 54.41 110.893 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.1 mmt180 -76.11 -25.73 55.69 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.116 -0.493 . . . . 53.54 110.896 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.5 tppt? -83.31 -26.68 30.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.173 -0.467 . . . . 72.34 110.874 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -97.03 -62.89 1.19 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.223 -0.444 . . . . 73.53 110.875 179.894 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.501 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.6 mp -70.26 -59.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.185 -0.461 . . . . 73.3 111.12 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.3 m . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.17 -0.468 . . . . 72.23 111.12 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.444 ' HG3' HG13 ' A' ' 9' ' ' VAL . 22.3 tpp85 . . . . . 0 C--O 1.232 0.154 0 CA-C-O 120.826 0.346 . . . . 75.13 110.813 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.462 ' HA ' HG22 ' A' ' 9' ' ' VAL . 4.6 m-85 -59.83 -26.43 65.79 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.22 -0.445 . . . . 74.4 110.907 -179.807 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -76.21 -26.06 55.74 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.115 -0.493 . . . . 61.21 110.896 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.2 m -87.11 -48.93 7.66 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.189 -0.46 . . . . 51.2 110.852 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.462 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.78 -25.26 18.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.142 -0.481 . . . . 72.33 111.129 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.7 t80 -62.15 -29.15 70.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 74.13 110.846 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 53.9 m-85 -88.28 -33.28 18.1 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.195 -0.457 . . . . 75.1 110.886 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -75.77 -25.76 56.74 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 63.21 110.896 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 ttpp -84.11 -28.02 27.79 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 51.5 110.859 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.6 m-70 -94.85 -62.31 1.34 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.203 -0.453 . . . . 63.54 110.832 179.924 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.497 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.8 mp -71.9 -61.22 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 74.43 111.123 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.196 -0.456 . . . . 60.32 111.162 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.521 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpp180 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.856 0.36 . . . . 73.44 110.891 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -61.44 -26.36 67.82 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.219 -0.446 . . . . 74.23 110.969 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.2 mp -83.93 -26.17 29.52 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.098 -0.501 . . . . 65.53 110.935 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.2 m -84.38 -42.3 15.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.182 -0.463 . . . . 42.14 110.826 -179.902 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.521 HG13 ' O ' ' A' ' 5' ' ' ARG . 32.1 m -53.9 -31.12 20.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.142 -0.481 . . . . 70.33 111.147 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -62.19 -27.28 68.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 73.24 110.889 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -89.44 -33.9 16.65 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.139 -0.482 . . . . 74.33 110.858 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 43.7 mmm-85 -76.25 -26.05 55.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.218 -0.446 . . . . 63.55 110.83 -179.88 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.26 -25.89 33.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.19 -0.459 . . . . 62.23 110.851 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -98.55 -63.94 1.08 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.257 -0.429 . . . . 74.31 110.884 179.896 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.495 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.4 mp -68.52 -58.79 4.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 65.44 111.142 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 116.172 -0.467 . . . . 65.24 111.174 179.934 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.7 mp0 . . . . . 0 C--O 1.232 0.139 0 CA-C-O 120.854 0.359 . . . . 74.25 110.912 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 40.7 mttp -62.33 104.2 0.47 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.172 -0.467 . . . . 63.34 110.884 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.7 p90 -79.94 -28.0 39.73 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.248 -0.433 . . . . 33.34 110.902 179.913 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 29.0 mmt180 -54.87 -31.16 59.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.139 -0.482 . . . . 73.4 110.862 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.614 ' O ' HG13 ' A' ' 9' ' ' VAL . 20.3 tpp85 -58.57 -30.82 67.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.195 -0.457 . . . . 72.22 110.899 -179.901 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.469 ' HA ' HG22 ' A' ' 9' ' ' VAL . 27.3 m-85 -80.09 -26.6 39.49 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.154 -0.475 . . . . 62.12 110.903 -179.837 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -74.47 -28.19 60.91 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.107 -0.497 . . . . 73.44 110.912 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.2 m -83.15 -48.71 10.24 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.218 -0.446 . . . . 71.14 110.835 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.614 HG13 ' O ' ' A' ' 5' ' ' ARG . 22.6 m -58.12 -30.47 39.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.159 -0.473 . . . . 70.53 111.109 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 52.3 t80 -60.26 -26.48 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 73.42 110.864 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.412 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.8 m-85 -87.8 -46.63 9.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.177 -0.465 . . . . 75.33 110.824 -179.886 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -59.48 -28.95 67.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.147 -0.479 . . . . 72.12 110.912 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -57.5 -41.89 81.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 73.15 110.887 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 88.8 m-70 -96.33 -64.03 1.09 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 54.12 110.926 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.412 HD12 ' HB3' ' A' ' 11' ' ' PHE . 57.2 mt -52.51 -67.99 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 74.21 111.099 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.183 -0.462 . . . . 73.1 111.151 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 56.9 mp0 . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.92 0.391 . . . . 64.2 110.872 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 31.2 tptt -126.42 116.92 21.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 61.31 110.938 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -57.29 -27.55 62.24 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.216 -0.447 . . . . 72.21 110.896 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.6 mmm180 -55.0 -26.75 39.09 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.117 -0.492 . . . . 73.05 110.871 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 -66.55 -47.09 73.95 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.231 -0.44 . . . . 73.3 110.928 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.427 ' HA ' HG22 ' A' ' 9' ' ' VAL . 26.2 m-85 -57.91 -27.31 63.22 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.201 -0.454 . . . . 63.13 110.899 -179.881 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mp -77.25 -31.82 55.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.136 -0.484 . . . . 55.42 110.933 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 p -79.19 -43.04 24.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.165 -0.47 . . . . 64.53 110.851 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.427 HG22 ' HA ' ' A' ' 6' ' ' TYR . 21.4 m -64.08 -30.01 48.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.118 -0.492 . . . . 51.33 111.143 179.914 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 35.0 t80 -63.76 -26.38 68.61 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.208 -0.451 . . . . 64.25 110.902 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 19.9 m-85 -88.31 -42.36 12.28 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 73.41 110.877 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 45.1 mmm-85 -65.18 -29.06 69.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.137 -0.483 . . . . 73.43 110.864 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.2 tppt? -58.27 -51.11 71.16 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.221 -0.445 . . . . 54.12 110.876 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 99.0 m-70 -84.53 -57.9 2.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.217 -0.447 . . . . 63.43 110.861 179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 64.7 mt -59.86 -70.71 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 71.14 111.092 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.197 -0.456 . . . . 71.21 111.108 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.919 0.39 . . . . 64.33 110.928 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.73 -179.11 7.25 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.176 -0.466 . . . . 73.54 110.906 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -77.65 -29.14 51.51 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.23 -0.441 . . . . 71.13 110.88 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.8 mmt180 -54.36 -29.29 47.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.151 -0.477 . . . . 74.33 110.872 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpt180 -61.39 -41.71 97.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 62.02 110.816 -179.883 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 17.7 m-85 -65.27 -26.38 68.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.18 -0.463 . . . . 71.32 110.951 -179.845 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -84.01 -25.98 29.5 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.07 -0.514 . . . . 61.32 110.916 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 t -85.77 -44.21 12.7 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.206 -0.452 . . . . 62.15 110.829 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 35.1 m -53.84 -32.19 21.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 74.22 111.146 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.472 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.2 m-85 -61.96 -27.43 68.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.163 -0.471 . . . . 63.44 110.863 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -88.62 -41.6 12.55 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.168 -0.469 . . . . 74.13 110.851 -179.912 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 49.1 mmt-85 -66.2 -30.9 71.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.155 -0.475 . . . . 74.34 110.875 -179.869 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tppt? -58.25 -49.83 75.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.174 -0.466 . . . . 65.34 110.873 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.1 m-70 -86.1 -63.26 1.35 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.253 -0.43 . . . . 74.33 110.862 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 60.8 mt -56.74 -71.61 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 116.181 -0.463 . . . . 63.23 111.147 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.23 -0.441 . . . . 71.53 111.158 179.916 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.951 0.405 . . . . 74.31 110.902 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -110.07 108.88 19.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.142 -0.481 . . . . 71.43 110.867 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.8 p90 -80.14 -28.09 38.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.192 -0.458 . . . . 55.15 110.904 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 20.5 mmt180 -56.75 -28.42 61.13 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 71.03 110.85 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 tpt180 -65.23 -43.74 90.44 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.198 -0.456 . . . . 65.34 110.879 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -60.13 -26.49 66.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.15 -0.477 . . . . 74.55 110.916 -179.822 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.54 -26.89 34.7 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.134 -0.485 . . . . 74.42 110.956 179.867 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.7 t -84.13 -40.81 17.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.202 -0.453 . . . . 75.53 110.851 -179.881 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.0 m -63.01 -31.46 52.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.097 -0.501 . . . . 51.13 111.099 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -66.32 -26.4 67.29 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.214 -0.448 . . . . 74.14 110.864 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.529 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.4 m-85 -88.04 -42.54 12.34 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.158 -0.473 . . . . 64.42 110.902 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 19.5 mmt180 -61.07 -29.66 69.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.18 -0.464 . . . . 70.32 110.82 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 tppt? -58.12 -46.14 86.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.236 -0.438 . . . . 70.02 110.906 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.4 m-70 -91.68 -64.86 1.06 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.233 -0.44 . . . . 74.03 110.904 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.529 HD12 ' HB3' ' A' ' 11' ' ' PHE . 55.5 mt -52.43 -72.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.192 -0.458 . . . . 72.33 111.113 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 27.1 m . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 74.31 111.157 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.906 0.384 . . . . 75.02 110.86 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 77.2 mttt -135.26 158.78 43.48 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.43 110.902 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 23.5 p90 -61.01 -27.73 68.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.215 -0.448 . . . . 73.44 110.887 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 22.3 mtt180 -62.35 -33.98 75.77 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 75.23 110.872 -179.89 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.639 ' O ' HG13 ' A' ' 9' ' ' VAL . 0.9 OUTLIER -76.59 -39.83 51.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.162 -0.472 . . . . 74.35 110.896 -179.945 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.1 m-85 -68.72 -26.43 65.26 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.471 . . . . 73.51 110.934 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.4 mt -81.53 -26.32 35.19 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.107 -0.497 . . . . 75.11 110.964 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.2 p -85.47 -45.92 11.37 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.148 -0.478 . . . . 74.03 110.88 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.6 m -55.15 -30.82 24.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 64.43 111.12 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.45 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.0 m-85 -65.04 -26.33 68.22 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.197 -0.456 . . . . 63.2 110.921 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -89.19 -42.5 11.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.155 -0.475 . . . . 71.13 110.851 -179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -64.71 -27.91 69.23 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 75.53 110.857 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -61.73 -51.09 69.78 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.178 -0.464 . . . . 74.02 110.88 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 83.4 m-70 -84.05 -60.46 2.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.222 -0.445 . . . . 63.14 110.888 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -58.54 -71.6 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.168 -0.469 . . . . 74.21 111.142 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 86.7 m . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.163 -0.471 . . . . 53.25 111.187 179.923 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.886 0.374 . . . . 73.42 110.864 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -120.41 73.14 0.98 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.167 -0.469 . . . . 74.13 110.875 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.1 p90 -75.95 -27.62 57.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.233 -0.44 . . . . 71.23 110.89 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 21.6 mmt180 -66.14 -26.57 67.5 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.101 -0.5 . . . . 74.51 110.919 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.9 tpp180 -76.2 -44.57 37.24 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.195 -0.457 . . . . 71.04 110.845 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.425 ' HA ' HG22 ' A' ' 9' ' ' VAL . 34.7 m-85 -57.75 -26.51 61.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.241 -0.436 . . . . 73.12 110.913 -179.836 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 65.7 mt -78.46 -27.46 46.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.074 -0.512 . . . . 73.1 110.908 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.8 m -82.46 -41.58 19.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 63.33 110.87 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.425 HG22 ' HA ' ' A' ' 6' ' ' TYR . 33.8 m -64.5 -32.32 57.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.127 -0.488 . . . . 61.13 111.142 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.6 t80 -59.18 -26.63 64.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.21 -0.45 . . . . 64.25 110.868 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.13 -42.5 12.98 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.121 -0.49 . . . . 64.42 110.872 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -63.68 -27.1 68.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.187 -0.461 . . . . 75.55 110.823 -179.905 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -59.43 -51.21 70.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.19 -0.459 . . . . 64.05 110.888 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -86.69 -60.95 1.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.251 -0.431 . . . . 73.33 110.838 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.0 mt -55.78 -71.71 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.243 -0.435 . . . . 60.21 111.095 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 89.7 m . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 116.116 -0.493 . . . . 63.05 111.168 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 24.7 mm-40 . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.916 0.389 . . . . 55.41 110.836 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.7 mttt -93.7 98.52 11.17 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 64.05 110.908 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 36.1 p90 -77.19 -29.52 54.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.185 -0.461 . . . . 70.13 110.883 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.26 -31.35 32.14 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.173 -0.467 . . . . 70.23 110.903 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -59.46 5.32 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.173 -0.467 . . . . 71.24 110.81 -179.885 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -54.84 -26.98 38.84 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.156 -0.475 . . . . 74.34 110.888 -179.804 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -78.55 -33.29 47.93 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.178 -0.465 . . . . 73.22 110.919 179.928 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 m -80.03 -50.71 9.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 71.02 110.85 -179.903 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.0 m -52.67 -31.49 16.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 116.068 -0.515 . . . . 75.51 111.135 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.4 t80 -58.53 -29.24 66.17 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.179 -0.464 . . . . 72.42 110.848 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.466 ' HB3' HD12 ' A' ' 15' ' ' ILE . 10.7 m-85 -85.74 -41.06 15.44 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 70.32 110.876 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.4 mmt180 -66.56 -27.25 67.59 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.149 -0.478 . . . . 75.4 110.903 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.5 -47.36 84.3 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 74.31 110.904 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 97.2 m-70 -89.49 -62.95 1.36 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 60.54 110.861 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.466 HD12 ' HB3' ' A' ' 11' ' ' PHE . 59.6 mt -55.22 -71.16 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.209 -0.451 . . . . 72.4 111.165 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 48.9 m . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 116.159 -0.473 . . . . 71.51 111.149 179.966 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.8 pt-20 . . . . . 0 C--O 1.232 0.147 0 CA-C-O 120.868 0.366 . . . . 64.41 110.869 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.87 47.53 1.87 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.141 -0.481 . . . . 74.55 110.864 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 43.8 p90 -68.41 -26.32 65.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.232 -0.44 . . . . 65.32 110.917 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -52.03 -31.49 30.08 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.114 -0.494 . . . . 54.11 110.885 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.641 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.8 tpp85 -58.45 -42.46 87.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.195 -0.457 . . . . 71.15 110.867 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 38.5 m-85 -67.56 -26.36 66.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.177 -0.465 . . . . 74.13 110.897 -179.85 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.0 mp -82.14 -25.98 33.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.136 -0.484 . . . . 73.5 110.916 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.3 p -85.85 -45.95 11.07 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.17 -0.468 . . . . 64.32 110.856 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.641 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.5 m -53.96 -33.51 24.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.18 -0.464 . . . . 72.0 111.185 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.471 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -61.79 -27.13 68.53 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.141 -0.482 . . . . 75.11 110.847 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' HD12 ' A' ' 15' ' ' ILE . 16.7 m-85 -88.6 -41.42 12.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.159 -0.473 . . . . 75.03 110.883 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 21.0 mmt180 -66.23 -31.06 71.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 73.21 110.881 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.3 tppt? -58.12 -48.03 81.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.216 -0.447 . . . . 72.34 110.888 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.4 m-70 -89.08 -65.99 0.96 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.257 -0.428 . . . . 72.41 110.854 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.401 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.7 mt -52.94 -71.66 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.202 -0.454 . . . . 64.4 111.154 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.4 m . . . . . 0 C--N 1.33 -0.269 0 CA-C-N 116.171 -0.468 . . . . 72.33 111.157 179.957 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.938 0.399 . . . . 73.22 110.896 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.7 mmtm -118.46 66.99 0.77 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.464 . . . . 50.0 110.905 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 42.7 p90 -67.5 -26.35 66.3 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.229 -0.441 . . . . 73.31 110.847 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.77 -26.99 38.08 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.162 -0.472 . . . . 72.0 110.866 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.8 tpp180 -64.03 -42.32 97.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.227 -0.442 . . . . 74.55 110.905 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.5 ' HA ' HG22 ' A' ' 9' ' ' VAL . 25.4 m-85 -61.77 -28.09 69.2 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.455 . . . . 75.33 110.936 -179.895 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.8 mp -71.64 -26.12 62.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.133 -0.485 . . . . 74.23 110.901 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.6 m -85.84 -51.53 6.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.21 -0.45 . . . . 64.23 110.875 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.5 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.82 -25.4 18.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.121 -0.491 . . . . 74.12 111.162 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.3 t80 -61.16 -26.28 67.59 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.152 -0.476 . . . . 64.34 110.84 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 50.7 m-85 -89.94 -46.05 8.8 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.179 -0.464 . . . . 72.34 110.883 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.0 mmt85 -63.91 -37.12 86.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 72.04 110.853 -179.917 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -55.22 -51.28 67.1 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.187 -0.461 . . . . 74.33 110.923 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.6 m-70 -81.82 -67.4 0.78 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 65.04 110.886 179.881 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.0 mt -54.21 -71.97 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.157 -0.474 . . . . 72.35 111.128 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 65.42 111.175 179.904 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.3 pp20? . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.926 0.393 . . . . 72.14 110.85 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.2 mmtp -108.55 133.85 52.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.224 -0.444 . . . . 74.34 110.915 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 24.8 p90 -60.5 -29.72 69.27 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.272 -0.422 . . . . 71.11 110.863 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.3 mmt180 -63.71 -32.75 74.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.175 -0.466 . . . . 71.31 110.904 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.1 tpp180 -57.8 -47.74 81.71 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.182 -0.463 . . . . 73.4 110.856 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -62.01 -26.45 68.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 75.25 110.946 -179.873 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 78.3 mt -84.7 -26.67 27.56 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.144 -0.48 . . . . 75.1 110.945 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.7 m -83.22 -42.26 17.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.178 -0.465 . . . . 52.25 110.842 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -54.25 -38.43 39.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 116.158 -0.474 . . . . 61.44 111.124 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -61.11 -26.58 67.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.166 -0.47 . . . . 71.43 110.872 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -87.63 -46.36 9.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.157 -0.474 . . . . 74.12 110.867 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.8 mmp_? -60.21 -32.52 71.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.155 -0.475 . . . . 65.1 110.892 -179.885 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.0 tppt? -54.98 -49.06 72.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 74.33 110.925 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 89.8 m-70 -87.33 -64.16 1.19 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.206 -0.452 . . . . 74.25 110.871 179.851 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -53.85 -71.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.193 -0.458 . . . . 54.31 111.12 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 88.9 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.14 111.143 179.958 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.953 0.406 . . . . 72.11 110.87 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -160.92 151.85 18.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 73.11 110.888 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -69.93 -31.5 69.3 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.228 -0.442 . . . . 72.24 110.911 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.68 -42.87 65.15 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.126 -0.488 . . . . 71.34 110.919 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.6 tpp85 -64.43 -44.7 90.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 63.4 110.901 -179.931 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -62.81 -26.32 68.68 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.207 -0.451 . . . . 74.21 110.938 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 62.2 mt -82.52 -25.95 32.95 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.111 -0.495 . . . . 54.31 110.973 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.7 t -85.96 -45.17 11.74 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.183 -0.462 . . . . 61.14 110.901 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.532 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -54.63 -30.27 21.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.102 -0.499 . . . . 54.21 111.129 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.482 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -65.68 -26.5 67.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.167 -0.469 . . . . 70.3 110.903 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.5 m-85 -87.01 -45.27 10.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.135 -0.484 . . . . 73.32 110.89 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 mmp_? -61.0 -32.98 72.55 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.49 . . . . 71.22 110.884 -179.908 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -55.95 -44.77 78.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.167 -0.47 . . . . 75.0 110.932 179.928 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.8 m-70 -90.49 -64.94 1.06 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.217 -0.447 . . . . 74.45 110.873 179.857 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.9 mt -54.31 -70.51 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.16 -0.473 . . . . 72.41 111.093 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 90.4 m . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.136 -0.483 . . . . 64.41 111.135 179.968 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.883 0.373 . . . . 73.55 110.905 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.8 ttmm -85.89 81.18 8.64 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.159 -0.473 . . . . 63.41 110.919 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -60.78 -26.88 67.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.179 -0.464 . . . . 70.22 110.884 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 31.5 mtt-85 -54.14 -29.26 44.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.14 -0.482 . . . . 65.3 110.892 -179.906 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.413 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.1 tpt180 -58.02 -37.17 73.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.138 -0.483 . . . . 72.53 110.914 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -72.14 -26.35 62.07 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.174 -0.466 . . . . 74.32 110.939 -179.897 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mp -81.01 -26.01 36.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.099 -0.5 . . . . 75.24 110.928 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.4 m -82.61 -45.26 14.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.168 -0.469 . . . . 72.2 110.833 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 5' ' ' ARG . 16.9 m -52.96 -39.32 31.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.139 -0.482 . . . . 73.55 111.096 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -58.07 -26.93 63.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 72.44 110.883 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.8 m-85 -87.4 -44.05 11.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.155 -0.475 . . . . 63.5 110.884 -179.913 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 -62.99 -30.2 71.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.122 -0.49 . . . . 65.43 110.89 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.38 -49.43 77.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.191 -0.459 . . . . 72.03 110.922 179.91 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -87.05 -62.84 1.41 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.213 -0.448 . . . . 74.5 110.865 179.896 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.7 mt -54.95 -71.94 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 52.12 111.12 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 62.7 m . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.187 -0.461 . . . . 54.03 111.113 179.978 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.867 0.365 . . . . 63.05 110.89 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 37.1 mttt -87.24 63.42 7.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.161 -0.472 . . . . 61.32 110.887 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -61.9 -51.02 69.87 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 75.41 110.921 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.2 tpp180 -52.15 -34.7 46.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.12 -0.491 . . . . 74.33 110.849 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.5 tpp180 -60.09 -51.04 71.33 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.208 -0.451 . . . . 73.11 110.868 -179.883 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -54.64 -28.46 47.19 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.167 -0.47 . . . . 71.12 110.924 -179.819 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -76.46 -41.12 48.45 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.065 -0.516 . . . . 74.42 110.911 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 42.0 m -69.98 -45.26 67.71 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.193 -0.458 . . . . 74.35 110.893 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.5 m -62.02 -29.91 47.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.156 -0.474 . . . . 74.35 111.142 179.897 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.6 t80 -59.19 -28.71 66.88 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.169 -0.469 . . . . 70.44 110.885 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -87.97 -39.61 14.57 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.137 -0.483 . . . . 75.32 110.849 -179.895 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -68.95 -28.1 66.33 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.129 -0.487 . . . . 75.22 110.843 -179.89 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.5 tppt? -63.38 -40.21 96.62 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 74.44 110.891 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.4 m-70 -95.33 -66.05 0.94 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.211 -0.449 . . . . 55.11 110.857 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mt -55.53 -69.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 64.32 111.159 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 116.14 -0.482 . . . . 64.35 111.169 179.935 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.881 0.372 . . . . 73.35 110.84 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -66.34 -51.21 59.57 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.149 -0.478 . . . . 75.21 110.889 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 4.8 t80 -69.05 -31.64 70.56 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.218 -0.446 . . . . 72.53 110.89 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 11.0 mpt_? -61.67 -29.74 70.28 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.11 -0.496 . . . . 74.12 110.885 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.606 ' O ' HG13 ' A' ' 9' ' ' VAL . 18.1 tpp180 -64.54 -35.3 80.53 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.17 -0.468 . . . . 72.21 110.879 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -65.69 -28.64 69.22 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.157 -0.474 . . . . 72.23 110.927 -179.851 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -77.92 -34.23 51.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.111 -0.495 . . . . 73.24 110.895 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -77.27 -48.3 17.85 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.23 -0.441 . . . . 62.42 110.84 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.606 HG13 ' O ' ' A' ' 5' ' ' ARG . 33.0 m -55.01 -32.0 26.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 116.161 -0.472 . . . . 63.3 111.123 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -68.58 -27.19 65.84 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.197 -0.456 . . . . 72.05 110.893 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.605 ' HB3' HD12 ' A' ' 15' ' ' ILE . 3.7 m-85 -89.2 -42.06 11.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.16 -0.473 . . . . 74.35 110.911 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.8 mtt-85 -55.47 -27.04 45.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 74.43 110.863 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -53.91 -58.09 8.54 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 70.04 110.936 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.7 m-70 -85.37 -61.47 1.76 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.206 -0.452 . . . . 72.44 110.822 179.902 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.605 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.2 mt -52.37 -72.14 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.241 -0.436 . . . . 70.45 111.114 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.145 -0.479 . . . . 75.4 111.136 179.982 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.932 0.396 . . . . 61.23 110.9 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.6 tptt -157.89 144.24 17.59 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.135 -0.484 . . . . 72.34 110.888 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 22.0 t80 -67.94 -34.82 77.31 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.235 -0.439 . . . . 64.13 110.885 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 29.6 mtt-85 -61.01 -28.17 68.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 74.44 110.85 -179.914 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.481 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.6 tpp180 -69.33 -50.28 47.95 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 72.44 110.863 -179.924 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.407 ' HA ' HG22 ' A' ' 9' ' ' VAL . 35.1 m-85 -58.0 -26.55 62.53 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 72.44 110.905 -179.844 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 97.6 mt -82.57 -26.97 31.87 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.113 -0.494 . . . . 64.41 110.868 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.9 t -85.1 -34.29 22.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 64.44 110.873 -179.903 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.481 HG13 ' O ' ' A' ' 5' ' ' ARG . 23.6 m -72.25 -27.67 27.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.05 111.117 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.2 t80 -59.47 -26.21 65.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 74.15 110.904 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.52 ' O ' HD12 ' A' ' 15' ' ' ILE . 29.6 m-85 -85.47 -36.42 20.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 61.42 110.874 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.1 mmm180 -75.17 -26.34 59.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.194 -0.457 . . . . 54.44 110.876 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 tppt? -70.37 -25.67 63.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 71.31 110.91 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.2 m-70 -109.7 -68.23 0.94 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.231 -0.441 . . . . 74.43 110.836 179.882 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.52 HD12 ' O ' ' A' ' 11' ' ' PHE . 2.5 mp -57.99 -70.52 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 72.23 111.142 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.146 -0.479 . . . . 74.0 111.17 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.6 pm0 . . . . . 0 C--O 1.231 0.1 0 CA-C-O 120.927 0.394 . . . . 75.11 110.902 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.5 mttp -122.62 -70.05 0.8 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.146 -0.479 . . . . 60.52 110.88 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -84.36 -30.41 25.47 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.17 -0.468 . . . . 73.54 110.829 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 10.3 mpt_? -58.86 -26.85 64.6 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.221 -0.445 . . . . 44.22 110.883 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 16.7 tpp180 -64.26 -36.86 85.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.224 -0.444 . . . . 74.42 110.864 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 40.9 m-85 -64.46 -26.01 68.25 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.206 -0.452 . . . . 64.34 110.866 -179.821 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -84.42 -25.83 28.73 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.148 -0.478 . . . . 74.54 110.931 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -86.04 -41.54 14.73 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.24 110.832 -179.923 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -58.39 -28.28 35.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.115 -0.493 . . . . 60.41 111.126 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.493 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.3 m-85 -68.6 -26.78 65.55 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.198 -0.455 . . . . 63.13 110.889 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.475 ' HB3' HD13 ' A' ' 15' ' ' ILE . 6.9 m-85 -88.8 -38.82 14.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.156 -0.475 . . . . 73.22 110.876 -179.905 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.9 mtt85 -56.78 -25.99 56.62 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.16 -0.473 . . . . 72.53 110.882 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.5 tppt? -67.52 -27.1 66.7 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.229 -0.442 . . . . 61.4 110.911 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -104.78 -61.98 1.39 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 54.51 110.849 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.522 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.9 mp -66.94 -68.11 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 70.32 111.13 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.182 -0.463 . . . . 72.24 111.107 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.93 0.395 . . . . 71.44 110.865 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -115.46 37.28 3.62 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.131 -0.486 . . . . 73.24 110.869 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -59.74 -26.54 65.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.217 -0.447 . . . . 75.52 110.907 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.576 ' HA ' HD12 ' A' ' 7' ' ' LEU . 1.7 ttm180 -52.45 -40.94 62.85 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.09 -0.505 . . . . 74.52 110.895 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.52 ' O ' HG13 ' A' ' 9' ' ' VAL . 30.0 tpt180 -57.29 -48.42 78.94 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.198 -0.456 . . . . 75.21 110.901 -179.911 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -62.27 -27.58 69.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 61.22 110.899 -179.861 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.576 HD12 ' HA ' ' A' ' 4' ' ' ARG . 46.5 mt -76.15 -37.97 57.31 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.117 -0.492 . . . . 64.52 110.93 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -73.36 -46.68 47.72 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.169 -0.469 . . . . 35.15 110.873 -179.912 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.52 HG13 ' O ' ' A' ' 5' ' ' ARG . 19.6 m -59.85 -28.5 40.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.138 -0.483 . . . . 72.32 111.15 179.892 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -62.91 -29.81 71.06 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.181 -0.463 . . . . 62.21 110.861 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.53 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.1 m-85 -89.32 -42.17 11.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.177 -0.465 . . . . 74.43 110.903 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 -61.54 -28.02 69.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 51.14 110.853 -179.91 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 13.3 tppt? -57.82 -47.92 81.22 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.175 -0.466 . . . . 72.04 110.902 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -91.27 -64.08 1.17 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 74.3 110.86 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.53 HD12 ' HB3' ' A' ' 11' ' ' PHE . 51.7 mt -51.96 -72.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.187 -0.46 . . . . 72.35 111.152 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 8.1 m . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.24 111.135 179.972 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 40.9 tt0 . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.907 0.384 . . . . 75.05 110.877 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.7 ptmt -60.7 -31.68 70.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.179 -0.464 . . . . 62.24 110.937 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -82.72 -46.16 13.53 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.2 -0.454 . . . . 72.12 110.909 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.8 tmm_? -52.06 -34.27 42.78 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 65.0 110.876 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.65 ' O ' HG13 ' A' ' 9' ' ' VAL . 12.0 tpt180 -56.36 -47.81 78.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.44 110.882 -179.907 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.0 m-85 -65.18 -26.31 68.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 74.12 110.927 -179.854 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.5 mp -83.11 -26.11 31.33 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.23 110.905 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 14.3 p -86.23 -45.21 11.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.169 -0.469 . . . . 74.5 110.85 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.65 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.9 m -52.89 -30.18 15.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 41.43 111.081 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -61.62 -31.29 71.36 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.449 . . . . 74.42 110.92 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -85.02 -33.51 22.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.178 -0.464 . . . . 54.41 110.893 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.1 mmt180 -76.11 -25.73 55.69 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.116 -0.493 . . . . 53.54 110.896 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.5 tppt? -83.31 -26.68 30.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.173 -0.467 . . . . 72.34 110.874 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -97.03 -62.89 1.19 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.223 -0.444 . . . . 73.53 110.875 179.894 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.501 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.6 mp -70.26 -59.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.185 -0.461 . . . . 73.3 111.12 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.3 m . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.17 -0.468 . . . . 72.23 111.12 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.898 0.38 . . . . 75.22 110.923 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 29.5 mmtp -65.54 151.44 46.41 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.175 -0.466 . . . . 72.31 110.888 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 42.6 p90 -66.64 -29.74 69.84 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.44 . . . . 74.44 110.842 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.79 -26.21 65.09 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.158 -0.474 . . . . 72.13 110.859 -179.898 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.444 ' HG3' HG13 ' A' ' 9' ' ' VAL . 22.3 tpp85 -76.85 -27.32 55.05 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.177 -0.465 . . . . 75.13 110.813 -179.865 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.462 ' HA ' HG22 ' A' ' 9' ' ' VAL . 4.6 m-85 -59.83 -26.43 65.79 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.22 -0.445 . . . . 74.4 110.907 -179.807 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -76.21 -26.06 55.74 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.115 -0.493 . . . . 61.21 110.896 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.2 m -87.11 -48.93 7.66 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.189 -0.46 . . . . 51.2 110.852 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.462 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.78 -25.26 18.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.142 -0.481 . . . . 72.33 111.129 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.7 t80 -62.15 -29.15 70.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 74.13 110.846 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 53.9 m-85 -88.28 -33.28 18.1 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.195 -0.457 . . . . 75.1 110.886 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -75.77 -25.76 56.74 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 63.21 110.896 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 ttpp -84.11 -28.02 27.79 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 51.5 110.859 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.6 m-70 -94.85 -62.31 1.34 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.203 -0.453 . . . . 63.54 110.832 179.924 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.497 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.8 mp -71.9 -61.22 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 74.43 111.123 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.196 -0.456 . . . . 60.32 111.162 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 52.1 mt-10 . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.945 0.402 . . . . 63.55 110.865 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 34.4 mmtm -123.15 70.16 1.02 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.166 -0.47 . . . . 74.34 110.877 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 44.2 t80 -85.56 -27.22 25.67 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.252 -0.431 . . . . 74.44 110.895 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 31.5 mmt180 -67.55 -26.25 66.22 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.143 -0.48 . . . . 74.21 110.882 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.521 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpp180 -58.34 -46.23 86.63 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.168 -0.469 . . . . 73.44 110.891 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -61.44 -26.36 67.82 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.219 -0.446 . . . . 74.23 110.969 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.2 mp -83.93 -26.17 29.52 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.098 -0.501 . . . . 65.53 110.935 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.2 m -84.38 -42.3 15.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.182 -0.463 . . . . 42.14 110.826 -179.902 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.521 HG13 ' O ' ' A' ' 5' ' ' ARG . 32.1 m -53.9 -31.12 20.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.142 -0.481 . . . . 70.33 111.147 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -62.19 -27.28 68.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 73.24 110.889 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -89.44 -33.9 16.65 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.139 -0.482 . . . . 74.33 110.858 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 43.7 mmm-85 -76.25 -26.05 55.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.218 -0.446 . . . . 63.55 110.83 -179.88 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.26 -25.89 33.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.19 -0.459 . . . . 62.23 110.851 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -98.55 -63.94 1.08 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.257 -0.429 . . . . 74.31 110.884 179.896 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.495 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.4 mp -68.52 -58.79 4.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 65.44 111.142 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 116.172 -0.467 . . . . 65.24 111.174 179.934 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.614 ' O ' HG13 ' A' ' 9' ' ' VAL . 20.3 tpp85 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.834 0.35 . . . . 72.22 110.899 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.469 ' HA ' HG22 ' A' ' 9' ' ' VAL . 27.3 m-85 -80.09 -26.6 39.49 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.154 -0.475 . . . . 62.12 110.903 -179.837 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -74.47 -28.19 60.91 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.107 -0.497 . . . . 73.44 110.912 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.2 m -83.15 -48.71 10.24 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.218 -0.446 . . . . 71.14 110.835 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.614 HG13 ' O ' ' A' ' 5' ' ' ARG . 22.6 m -58.12 -30.47 39.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.159 -0.473 . . . . 70.53 111.109 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 52.3 t80 -60.26 -26.48 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 73.42 110.864 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.412 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.8 m-85 -87.8 -46.63 9.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.177 -0.465 . . . . 75.33 110.824 -179.886 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -59.48 -28.95 67.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.147 -0.479 . . . . 72.12 110.912 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -57.5 -41.89 81.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 73.15 110.887 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 88.8 m-70 -96.33 -64.03 1.09 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 54.12 110.926 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.412 HD12 ' HB3' ' A' ' 11' ' ' PHE . 57.2 mt -52.51 -67.99 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 74.21 111.099 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.183 -0.462 . . . . 73.1 111.151 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 120.84 0.352 . . . . 73.3 110.928 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.427 ' HA ' HG22 ' A' ' 9' ' ' VAL . 26.2 m-85 -57.91 -27.31 63.22 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.201 -0.454 . . . . 63.13 110.899 -179.881 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mp -77.25 -31.82 55.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.136 -0.484 . . . . 55.42 110.933 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 p -79.19 -43.04 24.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.165 -0.47 . . . . 64.53 110.851 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.427 HG22 ' HA ' ' A' ' 6' ' ' TYR . 21.4 m -64.08 -30.01 48.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.118 -0.492 . . . . 51.33 111.143 179.914 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 35.0 t80 -63.76 -26.38 68.61 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.208 -0.451 . . . . 64.25 110.902 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 19.9 m-85 -88.31 -42.36 12.28 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 73.41 110.877 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 45.1 mmm-85 -65.18 -29.06 69.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.137 -0.483 . . . . 73.43 110.864 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.2 tppt? -58.27 -51.11 71.16 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.221 -0.445 . . . . 54.12 110.876 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 99.0 m-70 -84.53 -57.9 2.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.217 -0.447 . . . . 63.43 110.861 179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 64.7 mt -59.86 -70.71 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 71.14 111.092 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.197 -0.456 . . . . 71.21 111.108 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpt180 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.805 0.336 . . . . 62.02 110.816 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 17.7 m-85 -65.27 -26.38 68.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.18 -0.463 . . . . 71.32 110.951 -179.845 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -84.01 -25.98 29.5 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.07 -0.514 . . . . 61.32 110.916 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 t -85.77 -44.21 12.7 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.206 -0.452 . . . . 62.15 110.829 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 35.1 m -53.84 -32.19 21.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 74.22 111.146 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.472 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.2 m-85 -61.96 -27.43 68.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.163 -0.471 . . . . 63.44 110.863 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -88.62 -41.6 12.55 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.168 -0.469 . . . . 74.13 110.851 -179.912 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 49.1 mmt-85 -66.2 -30.9 71.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.155 -0.475 . . . . 74.34 110.875 -179.869 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tppt? -58.25 -49.83 75.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.174 -0.466 . . . . 65.34 110.873 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.1 m-70 -86.1 -63.26 1.35 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.253 -0.43 . . . . 74.33 110.862 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 60.8 mt -56.74 -71.61 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 116.181 -0.463 . . . . 63.23 111.147 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.23 -0.441 . . . . 71.53 111.158 179.916 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 tpt180 . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.845 0.355 . . . . 65.34 110.879 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -60.13 -26.49 66.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.15 -0.477 . . . . 74.55 110.916 -179.822 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.54 -26.89 34.7 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.134 -0.485 . . . . 74.42 110.956 179.867 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.7 t -84.13 -40.81 17.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.202 -0.453 . . . . 75.53 110.851 -179.881 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.0 m -63.01 -31.46 52.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.097 -0.501 . . . . 51.13 111.099 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -66.32 -26.4 67.29 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.214 -0.448 . . . . 74.14 110.864 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.529 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.4 m-85 -88.04 -42.54 12.34 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.158 -0.473 . . . . 64.42 110.902 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 19.5 mmt180 -61.07 -29.66 69.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.18 -0.464 . . . . 70.32 110.82 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 tppt? -58.12 -46.14 86.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.236 -0.438 . . . . 70.02 110.906 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.4 m-70 -91.68 -64.86 1.06 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.233 -0.44 . . . . 74.03 110.904 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.529 HD12 ' HB3' ' A' ' 11' ' ' PHE . 55.5 mt -52.43 -72.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.192 -0.458 . . . . 72.33 111.113 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 27.1 m . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 74.31 111.157 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.639 ' O ' HG13 ' A' ' 9' ' ' VAL . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.855 0.36 . . . . 74.35 110.896 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.1 m-85 -68.72 -26.43 65.26 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.471 . . . . 73.51 110.934 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.4 mt -81.53 -26.32 35.19 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.107 -0.497 . . . . 75.11 110.964 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.2 p -85.47 -45.92 11.37 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.148 -0.478 . . . . 74.03 110.88 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.6 m -55.15 -30.82 24.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 64.43 111.12 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.45 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.0 m-85 -65.04 -26.33 68.22 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.197 -0.456 . . . . 63.2 110.921 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -89.19 -42.5 11.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.155 -0.475 . . . . 71.13 110.851 -179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -64.71 -27.91 69.23 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 75.53 110.857 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -61.73 -51.09 69.78 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.178 -0.464 . . . . 74.02 110.88 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 83.4 m-70 -84.05 -60.46 2.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.222 -0.445 . . . . 63.14 110.888 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -58.54 -71.6 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.168 -0.469 . . . . 74.21 111.142 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 86.7 m . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.163 -0.471 . . . . 53.25 111.187 179.923 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.9 tpp180 . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.844 0.354 . . . . 71.04 110.845 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.425 ' HA ' HG22 ' A' ' 9' ' ' VAL . 34.7 m-85 -57.75 -26.51 61.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.241 -0.436 . . . . 73.12 110.913 -179.836 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 65.7 mt -78.46 -27.46 46.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.074 -0.512 . . . . 73.1 110.908 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.8 m -82.46 -41.58 19.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 63.33 110.87 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.425 HG22 ' HA ' ' A' ' 6' ' ' TYR . 33.8 m -64.5 -32.32 57.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.127 -0.488 . . . . 61.13 111.142 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.6 t80 -59.18 -26.63 64.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.21 -0.45 . . . . 64.25 110.868 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.13 -42.5 12.98 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.121 -0.49 . . . . 64.42 110.872 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -63.68 -27.1 68.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.187 -0.461 . . . . 75.55 110.823 -179.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -59.43 -51.21 70.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.19 -0.459 . . . . 64.05 110.888 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -86.69 -60.95 1.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.251 -0.431 . . . . 73.33 110.838 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.0 mt -55.78 -71.71 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.243 -0.435 . . . . 60.21 111.095 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 89.7 m . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 116.116 -0.493 . . . . 63.05 111.168 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.847 0.356 . . . . 71.24 110.81 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -54.84 -26.98 38.84 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.156 -0.475 . . . . 74.34 110.888 -179.804 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -78.55 -33.29 47.93 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.178 -0.465 . . . . 73.22 110.919 179.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 m -80.03 -50.71 9.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 71.02 110.85 -179.903 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.0 m -52.67 -31.49 16.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 116.068 -0.515 . . . . 75.51 111.135 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.4 t80 -58.53 -29.24 66.17 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.179 -0.464 . . . . 72.42 110.848 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.466 ' HB3' HD12 ' A' ' 15' ' ' ILE . 10.7 m-85 -85.74 -41.06 15.44 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 70.32 110.876 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.4 mmt180 -66.56 -27.25 67.59 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.149 -0.478 . . . . 75.4 110.903 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.5 -47.36 84.3 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 74.31 110.904 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 97.2 m-70 -89.49 -62.95 1.36 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 60.54 110.861 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.466 HD12 ' HB3' ' A' ' 11' ' ' PHE . 59.6 mt -55.22 -71.16 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.209 -0.451 . . . . 72.4 111.165 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 48.9 m . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 116.159 -0.473 . . . . 71.51 111.149 179.966 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.641 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.8 tpp85 . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.805 0.336 . . . . 71.15 110.867 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 38.5 m-85 -67.56 -26.36 66.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.177 -0.465 . . . . 74.13 110.897 -179.85 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.0 mp -82.14 -25.98 33.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.136 -0.484 . . . . 73.5 110.916 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.3 p -85.85 -45.95 11.07 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.17 -0.468 . . . . 64.32 110.856 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.641 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.5 m -53.96 -33.51 24.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.18 -0.464 . . . . 72.0 111.185 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.471 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -61.79 -27.13 68.53 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.141 -0.482 . . . . 75.11 110.847 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' HD12 ' A' ' 15' ' ' ILE . 16.7 m-85 -88.6 -41.42 12.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.159 -0.473 . . . . 75.03 110.883 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 21.0 mmt180 -66.23 -31.06 71.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 73.21 110.881 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.3 tppt? -58.12 -48.03 81.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.216 -0.447 . . . . 72.34 110.888 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.4 m-70 -89.08 -65.99 0.96 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.257 -0.428 . . . . 72.41 110.854 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.401 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.7 mt -52.94 -71.66 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.202 -0.454 . . . . 64.4 111.154 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.4 m . . . . . 0 C--N 1.33 -0.269 0 CA-C-N 116.171 -0.468 . . . . 72.33 111.157 179.957 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.8 tpp180 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.809 0.338 . . . . 74.55 110.905 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.5 ' HA ' HG22 ' A' ' 9' ' ' VAL . 25.4 m-85 -61.77 -28.09 69.2 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.455 . . . . 75.33 110.936 -179.895 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.8 mp -71.64 -26.12 62.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.133 -0.485 . . . . 74.23 110.901 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.6 m -85.84 -51.53 6.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.21 -0.45 . . . . 64.23 110.875 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.5 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.82 -25.4 18.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.121 -0.491 . . . . 74.12 111.162 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.3 t80 -61.16 -26.28 67.59 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.152 -0.476 . . . . 64.34 110.84 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 50.7 m-85 -89.94 -46.05 8.8 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.179 -0.464 . . . . 72.34 110.883 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.0 mmt85 -63.91 -37.12 86.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 72.04 110.853 -179.917 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -55.22 -51.28 67.1 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.187 -0.461 . . . . 74.33 110.923 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.6 m-70 -81.82 -67.4 0.78 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 65.04 110.886 179.881 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.0 mt -54.21 -71.97 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.157 -0.474 . . . . 72.35 111.128 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 65.42 111.175 179.904 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.1 tpp180 . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.793 0.33 . . . . 73.4 110.856 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -62.01 -26.45 68.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 75.25 110.946 -179.873 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 78.3 mt -84.7 -26.67 27.56 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.144 -0.48 . . . . 75.1 110.945 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.7 m -83.22 -42.26 17.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.178 -0.465 . . . . 52.25 110.842 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -54.25 -38.43 39.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 116.158 -0.474 . . . . 61.44 111.124 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -61.11 -26.58 67.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.166 -0.47 . . . . 71.43 110.872 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -87.63 -46.36 9.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.157 -0.474 . . . . 74.12 110.867 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.8 mmp_? -60.21 -32.52 71.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.155 -0.475 . . . . 65.1 110.892 -179.885 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.0 tppt? -54.98 -49.06 72.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 74.33 110.925 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 89.8 m-70 -87.33 -64.16 1.19 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.206 -0.452 . . . . 74.25 110.871 179.851 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -53.85 -71.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.193 -0.458 . . . . 54.31 111.12 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 88.9 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.14 111.143 179.958 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.6 tpp85 . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.794 0.33 . . . . 63.4 110.901 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -62.81 -26.32 68.68 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.207 -0.451 . . . . 74.21 110.938 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 62.2 mt -82.52 -25.95 32.95 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.111 -0.495 . . . . 54.31 110.973 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.7 t -85.96 -45.17 11.74 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.183 -0.462 . . . . 61.14 110.901 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.532 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -54.63 -30.27 21.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.102 -0.499 . . . . 54.21 111.129 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.482 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -65.68 -26.5 67.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.167 -0.469 . . . . 70.3 110.903 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.5 m-85 -87.01 -45.27 10.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.135 -0.484 . . . . 73.32 110.89 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 mmp_? -61.0 -32.98 72.55 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.49 . . . . 71.22 110.884 -179.908 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -55.95 -44.77 78.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.167 -0.47 . . . . 75.0 110.932 179.928 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.8 m-70 -90.49 -64.94 1.06 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.217 -0.447 . . . . 74.45 110.873 179.857 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.9 mt -54.31 -70.51 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.16 -0.473 . . . . 72.41 111.093 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 90.4 m . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.136 -0.483 . . . . 64.41 111.135 179.968 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.413 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.1 tpt180 . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.851 0.358 . . . . 72.53 110.914 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -72.14 -26.35 62.07 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.174 -0.466 . . . . 74.32 110.939 -179.897 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mp -81.01 -26.01 36.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.099 -0.5 . . . . 75.24 110.928 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.4 m -82.61 -45.26 14.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.168 -0.469 . . . . 72.2 110.833 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 5' ' ' ARG . 16.9 m -52.96 -39.32 31.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.139 -0.482 . . . . 73.55 111.096 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -58.07 -26.93 63.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 72.44 110.883 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.8 m-85 -87.4 -44.05 11.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.155 -0.475 . . . . 63.5 110.884 -179.913 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 -62.99 -30.2 71.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.122 -0.49 . . . . 65.43 110.89 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.38 -49.43 77.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.191 -0.459 . . . . 72.03 110.922 179.91 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -87.05 -62.84 1.41 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.213 -0.448 . . . . 74.5 110.865 179.896 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.7 mt -54.95 -71.94 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 52.12 111.12 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 62.7 m . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.187 -0.461 . . . . 54.03 111.113 179.978 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.5 tpp180 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.827 0.346 . . . . 73.11 110.868 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -54.64 -28.46 47.19 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.167 -0.47 . . . . 71.12 110.924 -179.819 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -76.46 -41.12 48.45 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.065 -0.516 . . . . 74.42 110.911 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 42.0 m -69.98 -45.26 67.71 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.193 -0.458 . . . . 74.35 110.893 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.5 m -62.02 -29.91 47.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.156 -0.474 . . . . 74.35 111.142 179.897 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.6 t80 -59.19 -28.71 66.88 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.169 -0.469 . . . . 70.44 110.885 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -87.97 -39.61 14.57 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.137 -0.483 . . . . 75.32 110.849 -179.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -68.95 -28.1 66.33 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.129 -0.487 . . . . 75.22 110.843 -179.89 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.5 tppt? -63.38 -40.21 96.62 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 74.44 110.891 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.4 m-70 -95.33 -66.05 0.94 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.211 -0.449 . . . . 55.11 110.857 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mt -55.53 -69.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 64.32 111.159 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 116.14 -0.482 . . . . 64.35 111.169 179.935 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.606 ' O ' HG13 ' A' ' 9' ' ' VAL . 18.1 tpp180 . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.835 0.35 . . . . 72.21 110.879 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -65.69 -28.64 69.22 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.157 -0.474 . . . . 72.23 110.927 -179.851 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -77.92 -34.23 51.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.111 -0.495 . . . . 73.24 110.895 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -77.27 -48.3 17.85 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.23 -0.441 . . . . 62.42 110.84 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.606 HG13 ' O ' ' A' ' 5' ' ' ARG . 33.0 m -55.01 -32.0 26.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 116.161 -0.472 . . . . 63.3 111.123 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -68.58 -27.19 65.84 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.197 -0.456 . . . . 72.05 110.893 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.605 ' HB3' HD12 ' A' ' 15' ' ' ILE . 3.7 m-85 -89.2 -42.06 11.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.16 -0.473 . . . . 74.35 110.911 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.8 mtt-85 -55.47 -27.04 45.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 74.43 110.863 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -53.91 -58.09 8.54 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 70.04 110.936 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.7 m-70 -85.37 -61.47 1.76 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.206 -0.452 . . . . 72.44 110.822 179.902 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.605 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.2 mt -52.37 -72.14 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.241 -0.436 . . . . 70.45 111.114 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.145 -0.479 . . . . 75.4 111.136 179.982 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.481 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.6 tpp180 . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.794 0.331 . . . . 72.44 110.863 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.407 ' HA ' HG22 ' A' ' 9' ' ' VAL . 35.1 m-85 -58.0 -26.55 62.53 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 72.44 110.905 -179.844 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 97.6 mt -82.57 -26.97 31.87 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.113 -0.494 . . . . 64.41 110.868 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.9 t -85.1 -34.29 22.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 64.44 110.873 -179.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.481 HG13 ' O ' ' A' ' 5' ' ' ARG . 23.6 m -72.25 -27.67 27.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.05 111.117 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.2 t80 -59.47 -26.21 65.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 74.15 110.904 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.52 ' O ' HD12 ' A' ' 15' ' ' ILE . 29.6 m-85 -85.47 -36.42 20.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 61.42 110.874 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.1 mmm180 -75.17 -26.34 59.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.194 -0.457 . . . . 54.44 110.876 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 tppt? -70.37 -25.67 63.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 71.31 110.91 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.2 m-70 -109.7 -68.23 0.94 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.231 -0.441 . . . . 74.43 110.836 179.882 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.52 HD12 ' O ' ' A' ' 11' ' ' PHE . 2.5 mp -57.99 -70.52 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 72.23 111.142 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.146 -0.479 . . . . 74.0 111.17 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 16.7 tpp180 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.779 0.323 . . . . 74.42 110.864 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 40.9 m-85 -64.46 -26.01 68.25 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.206 -0.452 . . . . 64.34 110.866 -179.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -84.42 -25.83 28.73 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.148 -0.478 . . . . 74.54 110.931 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -86.04 -41.54 14.73 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.24 110.832 -179.923 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -58.39 -28.28 35.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.115 -0.493 . . . . 60.41 111.126 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.493 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.3 m-85 -68.6 -26.78 65.55 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.198 -0.455 . . . . 63.13 110.889 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.475 ' HB3' HD13 ' A' ' 15' ' ' ILE . 6.9 m-85 -88.8 -38.82 14.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.156 -0.475 . . . . 73.22 110.876 -179.905 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.9 mtt85 -56.78 -25.99 56.62 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.16 -0.473 . . . . 72.53 110.882 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.5 tppt? -67.52 -27.1 66.7 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.229 -0.442 . . . . 61.4 110.911 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -104.78 -61.98 1.39 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 54.51 110.849 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.522 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.9 mp -66.94 -68.11 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 70.32 111.13 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.182 -0.463 . . . . 72.24 111.107 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.52 ' O ' HG13 ' A' ' 9' ' ' VAL . 30.0 tpt180 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.85 0.357 . . . . 75.21 110.901 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -62.27 -27.58 69.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 61.22 110.899 -179.861 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 46.5 mt -76.15 -37.97 57.31 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.117 -0.492 . . . . 64.52 110.93 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -73.36 -46.68 47.72 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.169 -0.469 . . . . 35.15 110.873 -179.912 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.52 HG13 ' O ' ' A' ' 5' ' ' ARG . 19.6 m -59.85 -28.5 40.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.138 -0.483 . . . . 72.32 111.15 179.892 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -62.91 -29.81 71.06 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.181 -0.463 . . . . 62.21 110.861 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.53 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.1 m-85 -89.32 -42.17 11.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.177 -0.465 . . . . 74.43 110.903 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 -61.54 -28.02 69.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 51.14 110.853 -179.91 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 13.3 tppt? -57.82 -47.92 81.22 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.175 -0.466 . . . . 72.04 110.902 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -91.27 -64.08 1.17 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 74.3 110.86 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.53 HD12 ' HB3' ' A' ' 11' ' ' PHE . 51.7 mt -51.96 -72.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.187 -0.46 . . . . 72.35 111.152 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 8.1 m . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.24 111.135 179.972 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.65 ' O ' HG13 ' A' ' 9' ' ' VAL . 12.0 tpt180 . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.842 0.353 . . . . 74.44 110.882 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.0 m-85 -65.18 -26.31 68.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 74.12 110.927 -179.854 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.5 mp -83.11 -26.11 31.33 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.23 110.905 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 14.3 p -86.23 -45.21 11.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.169 -0.469 . . . . 74.5 110.85 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.65 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.9 m -52.89 -30.18 15.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 41.43 111.081 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -61.62 -31.29 71.36 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.449 . . . . 74.42 110.92 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -85.02 -33.51 22.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.178 -0.464 . . . . 54.41 110.893 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.1 mmt180 -76.11 -25.73 55.69 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.116 -0.493 . . . . 53.54 110.896 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.5 tppt? -83.31 -26.68 30.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.173 -0.467 . . . . 72.34 110.874 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -97.03 -62.89 1.19 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.223 -0.444 . . . . 73.53 110.875 179.894 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.501 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.6 mp -70.26 -59.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.185 -0.461 . . . . 73.3 111.12 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.3 m . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.17 -0.468 . . . . 72.23 111.12 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.444 ' HG3' HG13 ' A' ' 9' ' ' VAL . 22.3 tpp85 . . . . . 0 C--O 1.232 0.154 0 CA-C-O 120.826 0.346 . . . . 75.13 110.813 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.462 ' HA ' HG22 ' A' ' 9' ' ' VAL . 4.6 m-85 -59.83 -26.43 65.79 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.22 -0.445 . . . . 74.4 110.907 -179.807 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -76.21 -26.06 55.74 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.115 -0.493 . . . . 61.21 110.896 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.2 m -87.11 -48.93 7.66 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.189 -0.46 . . . . 51.2 110.852 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.462 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.78 -25.26 18.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.142 -0.481 . . . . 72.33 111.129 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.7 t80 -62.15 -29.15 70.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 74.13 110.846 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 53.9 m-85 -88.28 -33.28 18.1 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.195 -0.457 . . . . 75.1 110.886 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -75.77 -25.76 56.74 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 63.21 110.896 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 ttpp -84.11 -28.02 27.79 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 51.5 110.859 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.6 m-70 -94.85 -62.31 1.34 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.203 -0.453 . . . . 63.54 110.832 179.924 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.497 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.8 mp -71.9 -61.22 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 74.43 111.123 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.196 -0.456 . . . . 60.32 111.162 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.521 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpp180 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.856 0.36 . . . . 73.44 110.891 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -61.44 -26.36 67.82 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.219 -0.446 . . . . 74.23 110.969 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.2 mp -83.93 -26.17 29.52 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.098 -0.501 . . . . 65.53 110.935 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.2 m -84.38 -42.3 15.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.182 -0.463 . . . . 42.14 110.826 -179.902 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.521 HG13 ' O ' ' A' ' 5' ' ' ARG . 32.1 m -53.9 -31.12 20.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.142 -0.481 . . . . 70.33 111.147 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -62.19 -27.28 68.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 73.24 110.889 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -89.44 -33.9 16.65 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.139 -0.482 . . . . 74.33 110.858 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 43.7 mmm-85 -76.25 -26.05 55.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.218 -0.446 . . . . 63.55 110.83 -179.88 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.26 -25.89 33.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.19 -0.459 . . . . 62.23 110.851 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -98.55 -63.94 1.08 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.257 -0.429 . . . . 74.31 110.884 179.896 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.495 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.4 mp -68.52 -58.79 4.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 65.44 111.142 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 116.172 -0.467 . . . . 65.24 111.174 179.934 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.7 mp0 . . . . . 0 C--O 1.232 0.139 0 CA-C-O 120.854 0.359 . . . . 74.25 110.912 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 40.7 mttp -62.33 104.2 0.47 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.172 -0.467 . . . . 63.34 110.884 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.7 p90 -79.94 -28.0 39.73 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.248 -0.433 . . . . 33.34 110.902 179.913 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 29.0 mmt180 -54.87 -31.16 59.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.139 -0.482 . . . . 73.4 110.862 -179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.614 ' O ' HG13 ' A' ' 9' ' ' VAL . 20.3 tpp85 -58.57 -30.82 67.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.195 -0.457 . . . . 72.22 110.899 -179.901 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.469 ' HA ' HG22 ' A' ' 9' ' ' VAL . 27.3 m-85 -80.09 -26.6 39.49 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.154 -0.475 . . . . 62.12 110.903 -179.837 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -74.47 -28.19 60.91 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.107 -0.497 . . . . 73.44 110.912 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 69.2 m -83.15 -48.71 10.24 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.218 -0.446 . . . . 71.14 110.835 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.614 HG13 ' O ' ' A' ' 5' ' ' ARG . 22.6 m -58.12 -30.47 39.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.159 -0.473 . . . . 70.53 111.109 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 52.3 t80 -60.26 -26.48 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 73.42 110.864 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.412 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.8 m-85 -87.8 -46.63 9.28 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.177 -0.465 . . . . 75.33 110.824 -179.886 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.8 mmt180 -59.48 -28.95 67.48 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.147 -0.479 . . . . 72.12 110.912 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.1 tppp? -57.5 -41.89 81.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 73.15 110.887 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 88.8 m-70 -96.33 -64.03 1.09 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 54.12 110.926 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.412 HD12 ' HB3' ' A' ' 11' ' ' PHE . 57.2 mt -52.51 -67.99 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.205 -0.452 . . . . 74.21 111.099 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 95.5 m . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.183 -0.462 . . . . 73.1 111.151 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 56.9 mp0 . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.92 0.391 . . . . 64.2 110.872 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 31.2 tptt -126.42 116.92 21.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 61.31 110.938 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.6 p90 -57.29 -27.55 62.24 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.216 -0.447 . . . . 72.21 110.896 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.6 mmm180 -55.0 -26.75 39.09 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.117 -0.492 . . . . 73.05 110.871 -179.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.3 tpp85 -66.55 -47.09 73.95 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.231 -0.44 . . . . 73.3 110.928 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.427 ' HA ' HG22 ' A' ' 9' ' ' VAL . 26.2 m-85 -57.91 -27.31 63.22 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.201 -0.454 . . . . 63.13 110.899 -179.881 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mp -77.25 -31.82 55.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.136 -0.484 . . . . 55.42 110.933 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 p -79.19 -43.04 24.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.165 -0.47 . . . . 64.53 110.851 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.427 HG22 ' HA ' ' A' ' 6' ' ' TYR . 21.4 m -64.08 -30.01 48.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.118 -0.492 . . . . 51.33 111.143 179.914 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 35.0 t80 -63.76 -26.38 68.61 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.208 -0.451 . . . . 64.25 110.902 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 19.9 m-85 -88.31 -42.36 12.28 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.127 -0.488 . . . . 73.41 110.877 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 45.1 mmm-85 -65.18 -29.06 69.85 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.137 -0.483 . . . . 73.43 110.864 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.2 tppt? -58.27 -51.11 71.16 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.221 -0.445 . . . . 54.12 110.876 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 99.0 m-70 -84.53 -57.9 2.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.217 -0.447 . . . . 63.43 110.861 179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 64.7 mt -59.86 -70.71 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 71.14 111.092 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 23.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.197 -0.456 . . . . 71.21 111.108 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.919 0.39 . . . . 64.33 110.928 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -81.73 -179.11 7.25 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.176 -0.466 . . . . 73.54 110.906 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 36.4 p90 -77.65 -29.14 51.51 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.23 -0.441 . . . . 71.13 110.88 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.8 mmt180 -54.36 -29.29 47.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.151 -0.477 . . . . 74.33 110.872 -179.918 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpt180 -61.39 -41.71 97.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 62.02 110.816 -179.883 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 17.7 m-85 -65.27 -26.38 68.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.18 -0.463 . . . . 71.32 110.951 -179.845 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -84.01 -25.98 29.5 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.07 -0.514 . . . . 61.32 110.916 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.5 t -85.77 -44.21 12.7 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.206 -0.452 . . . . 62.15 110.829 -179.901 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 35.1 m -53.84 -32.19 21.56 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.14 -0.482 . . . . 74.22 111.146 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.472 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.2 m-85 -61.96 -27.43 68.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.163 -0.471 . . . . 63.44 110.863 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.4 m-85 -88.62 -41.6 12.55 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.168 -0.469 . . . . 74.13 110.851 -179.912 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 49.1 mmt-85 -66.2 -30.9 71.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.155 -0.475 . . . . 74.34 110.875 -179.869 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tppt? -58.25 -49.83 75.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.174 -0.466 . . . . 65.34 110.873 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.1 m-70 -86.1 -63.26 1.35 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.253 -0.43 . . . . 74.33 110.862 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 60.8 mt -56.74 -71.61 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.347 0 CA-C-N 116.181 -0.463 . . . . 63.23 111.147 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.8 m . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.23 -0.441 . . . . 71.53 111.158 179.916 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.2 pm0 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.951 0.405 . . . . 74.31 110.902 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -110.07 108.88 19.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.142 -0.481 . . . . 71.43 110.867 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.8 p90 -80.14 -28.09 38.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.192 -0.458 . . . . 55.15 110.904 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 20.5 mmt180 -56.75 -28.42 61.13 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 71.03 110.85 -179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 10.5 tpt180 -65.23 -43.74 90.44 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.198 -0.456 . . . . 65.34 110.879 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.3 m-85 -60.13 -26.49 66.31 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.15 -0.477 . . . . 74.55 110.916 -179.822 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -81.54 -26.89 34.7 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.134 -0.485 . . . . 74.42 110.956 179.867 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 10.7 t -84.13 -40.81 17.78 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.202 -0.453 . . . . 75.53 110.851 -179.881 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 35.0 m -63.01 -31.46 52.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.097 -0.501 . . . . 51.13 111.099 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 73.3 t80 -66.32 -26.4 67.29 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.214 -0.448 . . . . 74.14 110.864 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.529 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.4 m-85 -88.04 -42.54 12.34 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.158 -0.473 . . . . 64.42 110.902 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 19.5 mmt180 -61.07 -29.66 69.87 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.18 -0.464 . . . . 70.32 110.82 -179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.8 tppt? -58.12 -46.14 86.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.236 -0.438 . . . . 70.02 110.906 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 79.4 m-70 -91.68 -64.86 1.06 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.233 -0.44 . . . . 74.03 110.904 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.529 HD12 ' HB3' ' A' ' 11' ' ' PHE . 55.5 mt -52.43 -72.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.192 -0.458 . . . . 72.33 111.113 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 27.1 m . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 74.31 111.157 179.951 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 29.5 mt-10 . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.906 0.384 . . . . 75.02 110.86 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 77.2 mttt -135.26 158.78 43.48 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.43 110.902 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 23.5 p90 -61.01 -27.73 68.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.215 -0.448 . . . . 73.44 110.887 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 22.3 mtt180 -62.35 -33.98 75.77 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 75.23 110.872 -179.89 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.639 ' O ' HG13 ' A' ' 9' ' ' VAL . 0.9 OUTLIER -76.59 -39.83 51.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.162 -0.472 . . . . 74.35 110.896 -179.945 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.1 m-85 -68.72 -26.43 65.26 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.471 . . . . 73.51 110.934 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 45.4 mt -81.53 -26.32 35.19 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.107 -0.497 . . . . 75.11 110.964 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 29.2 p -85.47 -45.92 11.37 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.148 -0.478 . . . . 74.03 110.88 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.639 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.6 m -55.15 -30.82 24.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 64.43 111.12 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.45 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.0 m-85 -65.04 -26.33 68.22 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.197 -0.456 . . . . 63.2 110.921 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -89.19 -42.5 11.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.155 -0.475 . . . . 71.13 110.851 -179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -64.71 -27.91 69.23 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 75.53 110.857 -179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 tppt? -61.73 -51.09 69.78 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.178 -0.464 . . . . 74.02 110.88 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 83.4 m-70 -84.05 -60.46 2.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.222 -0.445 . . . . 63.14 110.888 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -58.54 -71.6 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.168 -0.469 . . . . 74.21 111.142 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 86.7 m . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.163 -0.471 . . . . 53.25 111.187 179.923 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 36.2 mt-10 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.886 0.374 . . . . 73.42 110.864 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.2 mptm? -120.41 73.14 0.98 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.167 -0.469 . . . . 74.13 110.875 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 34.1 p90 -75.95 -27.62 57.61 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.233 -0.44 . . . . 71.23 110.89 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 21.6 mmt180 -66.14 -26.57 67.5 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.101 -0.5 . . . . 74.51 110.919 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.9 tpp180 -76.2 -44.57 37.24 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.195 -0.457 . . . . 71.04 110.845 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.425 ' HA ' HG22 ' A' ' 9' ' ' VAL . 34.7 m-85 -57.75 -26.51 61.95 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.241 -0.436 . . . . 73.12 110.913 -179.836 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 65.7 mt -78.46 -27.46 46.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.074 -0.512 . . . . 73.1 110.908 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.8 m -82.46 -41.58 19.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 63.33 110.87 -179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.425 HG22 ' HA ' ' A' ' 6' ' ' TYR . 33.8 m -64.5 -32.32 57.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.127 -0.488 . . . . 61.13 111.142 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.6 t80 -59.18 -26.63 64.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.21 -0.45 . . . . 64.25 110.868 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.13 -42.5 12.98 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.121 -0.49 . . . . 64.42 110.872 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 36.3 mmt180 -63.68 -27.1 68.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.187 -0.461 . . . . 75.55 110.823 -179.905 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.3 tppp? -59.43 -51.21 70.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.19 -0.459 . . . . 64.05 110.888 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -86.69 -60.95 1.85 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.251 -0.431 . . . . 73.33 110.838 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.0 mt -55.78 -71.71 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.243 -0.435 . . . . 60.21 111.095 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 89.7 m . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 116.116 -0.493 . . . . 63.05 111.168 179.994 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 24.7 mm-40 . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.916 0.389 . . . . 55.41 110.836 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 52.7 mttt -93.7 98.52 11.17 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 64.05 110.908 179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 36.1 p90 -77.19 -29.52 54.38 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.185 -0.461 . . . . 70.13 110.883 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.26 -31.35 32.14 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.173 -0.467 . . . . 70.23 110.903 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -58.4 -59.46 5.32 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.173 -0.467 . . . . 71.24 110.81 -179.885 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -54.84 -26.98 38.84 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.156 -0.475 . . . . 74.34 110.888 -179.804 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -78.55 -33.29 47.93 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.178 -0.465 . . . . 73.22 110.919 179.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 m -80.03 -50.71 9.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.227 -0.442 . . . . 71.02 110.85 -179.903 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.0 m -52.67 -31.49 16.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 116.068 -0.515 . . . . 75.51 111.135 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.4 t80 -58.53 -29.24 66.17 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.179 -0.464 . . . . 72.42 110.848 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.466 ' HB3' HD12 ' A' ' 15' ' ' ILE . 10.7 m-85 -85.74 -41.06 15.44 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 70.32 110.876 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 31.4 mmt180 -66.56 -27.25 67.59 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.149 -0.478 . . . . 75.4 110.903 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.5 -47.36 84.3 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 74.31 110.904 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 97.2 m-70 -89.49 -62.95 1.36 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.154 -0.475 . . . . 60.54 110.861 179.886 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.466 HD12 ' HB3' ' A' ' 11' ' ' PHE . 59.6 mt -55.22 -71.16 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.209 -0.451 . . . . 72.4 111.165 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 48.9 m . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 116.159 -0.473 . . . . 71.51 111.149 179.966 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.8 pt-20 . . . . . 0 C--O 1.232 0.147 0 CA-C-O 120.868 0.366 . . . . 64.41 110.869 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.87 47.53 1.87 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.141 -0.481 . . . . 74.55 110.864 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 43.8 p90 -68.41 -26.32 65.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.232 -0.44 . . . . 65.32 110.917 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -52.03 -31.49 30.08 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.114 -0.494 . . . . 54.11 110.885 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.641 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.8 tpp85 -58.45 -42.46 87.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.195 -0.457 . . . . 71.15 110.867 -179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 38.5 m-85 -67.56 -26.36 66.26 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.177 -0.465 . . . . 74.13 110.897 -179.85 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.0 mp -82.14 -25.98 33.89 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.136 -0.484 . . . . 73.5 110.916 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.3 p -85.85 -45.95 11.07 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.17 -0.468 . . . . 64.32 110.856 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.641 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.5 m -53.96 -33.51 24.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.18 -0.464 . . . . 72.0 111.185 179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.471 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -61.79 -27.13 68.53 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.141 -0.482 . . . . 75.11 110.847 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' HD12 ' A' ' 15' ' ' ILE . 16.7 m-85 -88.6 -41.42 12.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.159 -0.473 . . . . 75.03 110.883 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 21.0 mmt180 -66.23 -31.06 71.66 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 73.21 110.881 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 12.3 tppt? -58.12 -48.03 81.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.216 -0.447 . . . . 72.34 110.888 179.937 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.4 m-70 -89.08 -65.99 0.96 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.257 -0.428 . . . . 72.41 110.854 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.401 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.7 mt -52.94 -71.66 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.202 -0.454 . . . . 64.4 111.154 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 9.4 m . . . . . 0 C--N 1.33 -0.269 0 CA-C-N 116.171 -0.468 . . . . 72.33 111.157 179.957 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.938 0.399 . . . . 73.22 110.896 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.7 mmtm -118.46 66.99 0.77 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.464 . . . . 50.0 110.905 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 42.7 p90 -67.5 -26.35 66.3 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.229 -0.441 . . . . 73.31 110.847 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.77 -26.99 38.08 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.162 -0.472 . . . . 72.0 110.866 -179.908 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 18.8 tpp180 -64.03 -42.32 97.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.227 -0.442 . . . . 74.55 110.905 -179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.5 ' HA ' HG22 ' A' ' 9' ' ' VAL . 25.4 m-85 -61.77 -28.09 69.2 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.455 . . . . 75.33 110.936 -179.895 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.8 mp -71.64 -26.12 62.42 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.133 -0.485 . . . . 74.23 110.901 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.6 m -85.84 -51.53 6.34 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.21 -0.45 . . . . 64.23 110.875 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.5 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.82 -25.4 18.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.121 -0.491 . . . . 74.12 111.162 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 19.3 t80 -61.16 -26.28 67.59 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.152 -0.476 . . . . 64.34 110.84 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 50.7 m-85 -89.94 -46.05 8.8 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.179 -0.464 . . . . 72.34 110.883 -179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.0 mmt85 -63.91 -37.12 86.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 72.04 110.853 -179.917 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -55.22 -51.28 67.1 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.187 -0.461 . . . . 74.33 110.923 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.6 m-70 -81.82 -67.4 0.78 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 65.04 110.886 179.881 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 57.0 mt -54.21 -71.97 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.157 -0.474 . . . . 72.35 111.128 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 3.0 m . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 65.42 111.175 179.904 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.3 pp20? . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.926 0.393 . . . . 72.14 110.85 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 24.2 mmtp -108.55 133.85 52.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.224 -0.444 . . . . 74.34 110.915 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 24.8 p90 -60.5 -29.72 69.27 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.272 -0.422 . . . . 71.11 110.863 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.3 mmt180 -63.71 -32.75 74.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.175 -0.466 . . . . 71.31 110.904 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 22.1 tpp180 -57.8 -47.74 81.71 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.182 -0.463 . . . . 73.4 110.856 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.5 m-85 -62.01 -26.45 68.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 75.25 110.946 -179.873 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 78.3 mt -84.7 -26.67 27.56 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.144 -0.48 . . . . 75.1 110.945 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.7 m -83.22 -42.26 17.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.178 -0.465 . . . . 52.25 110.842 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 18.3 m -54.25 -38.43 39.46 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.25 0 CA-C-N 116.158 -0.474 . . . . 61.44 111.124 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -61.11 -26.58 67.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.166 -0.47 . . . . 71.43 110.872 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -87.63 -46.36 9.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.157 -0.474 . . . . 74.12 110.867 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.8 mmp_? -60.21 -32.52 71.19 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.155 -0.475 . . . . 65.1 110.892 -179.885 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.0 tppt? -54.98 -49.06 72.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 74.33 110.925 179.936 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 89.8 m-70 -87.33 -64.16 1.19 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.206 -0.452 . . . . 74.25 110.871 179.851 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 61.3 mt -53.85 -71.85 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.193 -0.458 . . . . 54.31 111.12 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 88.9 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.14 111.143 179.958 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 6.8 mm-40 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.953 0.406 . . . . 72.11 110.87 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.1 tppt? -160.92 151.85 18.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.173 -0.467 . . . . 73.11 110.888 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -69.93 -31.5 69.3 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.228 -0.442 . . . . 72.24 110.911 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.68 -42.87 65.15 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.126 -0.488 . . . . 71.34 110.919 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.6 tpp85 -64.43 -44.7 90.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.149 -0.478 . . . . 63.4 110.901 -179.931 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 23.4 m-85 -62.81 -26.32 68.68 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.207 -0.451 . . . . 74.21 110.938 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 62.2 mt -82.52 -25.95 32.95 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.111 -0.495 . . . . 54.31 110.973 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.7 t -85.96 -45.17 11.74 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.183 -0.462 . . . . 61.14 110.901 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.532 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -54.63 -30.27 21.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.102 -0.499 . . . . 54.21 111.129 179.936 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.482 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.1 m-85 -65.68 -26.5 67.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.167 -0.469 . . . . 70.3 110.903 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 11.5 m-85 -87.01 -45.27 10.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.135 -0.484 . . . . 73.32 110.89 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.3 mmp_? -61.0 -32.98 72.55 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.49 . . . . 71.22 110.884 -179.908 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.2 tptt -55.95 -44.77 78.74 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.167 -0.47 . . . . 75.0 110.932 179.928 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.8 m-70 -90.49 -64.94 1.06 Allowed 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.217 -0.447 . . . . 74.45 110.873 179.857 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.9 mt -54.31 -70.51 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.16 -0.473 . . . . 72.41 111.093 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 90.4 m . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.136 -0.483 . . . . 64.41 111.135 179.968 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 44.1 tt0 . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.883 0.373 . . . . 73.55 110.905 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 19.8 ttmm -85.89 81.18 8.64 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.159 -0.473 . . . . 63.41 110.919 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -60.78 -26.88 67.59 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.179 -0.464 . . . . 70.22 110.884 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 31.5 mtt-85 -54.14 -29.26 44.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.14 -0.482 . . . . 65.3 110.892 -179.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.413 ' O ' HG13 ' A' ' 9' ' ' VAL . 21.1 tpt180 -58.02 -37.17 73.83 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.138 -0.483 . . . . 72.53 110.914 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -72.14 -26.35 62.07 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.174 -0.466 . . . . 74.32 110.939 -179.897 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.8 mp -81.01 -26.01 36.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.099 -0.5 . . . . 75.24 110.928 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.4 m -82.61 -45.26 14.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.168 -0.469 . . . . 72.2 110.833 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.413 HG13 ' O ' ' A' ' 5' ' ' ARG . 16.9 m -52.96 -39.32 31.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.139 -0.482 . . . . 73.55 111.096 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -58.07 -26.93 63.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 72.44 110.883 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 7.8 m-85 -87.4 -44.05 11.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.155 -0.475 . . . . 63.5 110.884 -179.913 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 -62.99 -30.2 71.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.122 -0.49 . . . . 65.43 110.89 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -58.38 -49.43 77.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.191 -0.459 . . . . 72.03 110.922 179.91 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -87.05 -62.84 1.41 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.213 -0.448 . . . . 74.5 110.865 179.896 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 58.7 mt -54.95 -71.94 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 52.12 111.12 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 62.7 m . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.187 -0.461 . . . . 54.03 111.113 179.978 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 53.3 mm-40 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.867 0.365 . . . . 63.05 110.89 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 37.1 mttt -87.24 63.42 7.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.161 -0.472 . . . . 61.32 110.887 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -61.9 -51.02 69.87 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.205 -0.452 . . . . 75.41 110.921 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.2 tpp180 -52.15 -34.7 46.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.12 -0.491 . . . . 74.33 110.849 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 21.5 tpp180 -60.09 -51.04 71.33 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.208 -0.451 . . . . 73.11 110.868 -179.883 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -54.64 -28.46 47.19 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.167 -0.47 . . . . 71.12 110.924 -179.819 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -76.46 -41.12 48.45 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.065 -0.516 . . . . 74.42 110.911 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 42.0 m -69.98 -45.26 67.71 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.193 -0.458 . . . . 74.35 110.893 -179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 19.5 m -62.02 -29.91 47.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.156 -0.474 . . . . 74.35 111.142 179.897 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 3.6 t80 -59.19 -28.71 66.88 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.169 -0.469 . . . . 70.44 110.885 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 8.5 m-85 -87.97 -39.61 14.57 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.137 -0.483 . . . . 75.32 110.849 -179.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.6 mmt180 -68.95 -28.1 66.33 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.129 -0.487 . . . . 75.22 110.843 -179.89 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.5 tppt? -63.38 -40.21 96.62 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 74.44 110.891 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.4 m-70 -95.33 -66.05 0.94 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.211 -0.449 . . . . 55.11 110.857 179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.8 mt -55.53 -69.95 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.181 -0.463 . . . . 64.32 111.159 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 116.14 -0.482 . . . . 64.35 111.169 179.935 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.881 0.372 . . . . 73.35 110.84 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 32.0 ttpt -66.34 -51.21 59.57 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.149 -0.478 . . . . 75.21 110.889 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 4.8 t80 -69.05 -31.64 70.56 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.218 -0.446 . . . . 72.53 110.89 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 11.0 mpt_? -61.67 -29.74 70.28 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.11 -0.496 . . . . 74.12 110.885 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.606 ' O ' HG13 ' A' ' 9' ' ' VAL . 18.1 tpp180 -64.54 -35.3 80.53 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.17 -0.468 . . . . 72.21 110.879 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 26.6 m-85 -65.69 -28.64 69.22 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.157 -0.474 . . . . 72.23 110.927 -179.851 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -77.92 -34.23 51.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.111 -0.495 . . . . 73.24 110.895 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.2 p -77.27 -48.3 17.85 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.23 -0.441 . . . . 62.42 110.84 -179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.606 HG13 ' O ' ' A' ' 5' ' ' ARG . 33.0 m -55.01 -32.0 26.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-N 116.161 -0.472 . . . . 63.3 111.123 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 14.5 t80 -68.58 -27.19 65.84 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.197 -0.456 . . . . 72.05 110.893 -179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.605 ' HB3' HD12 ' A' ' 15' ' ' ILE . 3.7 m-85 -89.2 -42.06 11.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.16 -0.473 . . . . 74.35 110.911 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.8 mtt-85 -55.47 -27.04 45.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 74.43 110.863 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -53.91 -58.09 8.54 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.201 -0.454 . . . . 70.04 110.936 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.7 m-70 -85.37 -61.47 1.76 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.206 -0.452 . . . . 72.44 110.822 179.902 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.605 HD12 ' HB3' ' A' ' 11' ' ' PHE . 56.2 mt -52.37 -72.14 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.241 -0.436 . . . . 70.45 111.114 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.1 m . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.145 -0.479 . . . . 75.4 111.136 179.982 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.932 0.396 . . . . 61.23 110.9 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.6 tptt -157.89 144.24 17.59 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.135 -0.484 . . . . 72.34 110.888 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 22.0 t80 -67.94 -34.82 77.31 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.235 -0.439 . . . . 64.13 110.885 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 29.6 mtt-85 -61.01 -28.17 68.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 74.44 110.85 -179.914 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.481 ' O ' HG13 ' A' ' 9' ' ' VAL . 19.6 tpp180 -69.33 -50.28 47.95 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 72.44 110.863 -179.924 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.407 ' HA ' HG22 ' A' ' 9' ' ' VAL . 35.1 m-85 -58.0 -26.55 62.53 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.208 -0.451 . . . . 72.44 110.905 -179.844 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 97.6 mt -82.57 -26.97 31.87 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.113 -0.494 . . . . 64.41 110.868 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.9 t -85.1 -34.29 22.23 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 64.44 110.873 -179.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.481 HG13 ' O ' ' A' ' 5' ' ' ARG . 23.6 m -72.25 -27.67 27.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.05 111.117 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 5.2 t80 -59.47 -26.21 65.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 74.15 110.904 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.52 ' O ' HD12 ' A' ' 15' ' ' ILE . 29.6 m-85 -85.47 -36.42 20.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 61.42 110.874 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.1 mmm180 -75.17 -26.34 59.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.194 -0.457 . . . . 54.44 110.876 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 tppt? -70.37 -25.67 63.37 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 71.31 110.91 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 17.2 m-70 -109.7 -68.23 0.94 Allowed 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.231 -0.441 . . . . 74.43 110.836 179.882 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.52 HD12 ' O ' ' A' ' 11' ' ' PHE . 2.5 mp -57.99 -70.52 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 72.23 111.142 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.146 -0.479 . . . . 74.0 111.17 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.6 pm0 . . . . . 0 C--O 1.231 0.1 0 CA-C-O 120.927 0.394 . . . . 75.11 110.902 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 33.5 mttp -122.62 -70.05 0.8 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.146 -0.479 . . . . 60.52 110.88 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 30.6 t80 -84.36 -30.41 25.47 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.17 -0.468 . . . . 73.54 110.829 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 10.3 mpt_? -58.86 -26.85 64.6 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.221 -0.445 . . . . 44.22 110.883 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.635 ' O ' HG13 ' A' ' 9' ' ' VAL . 16.7 tpp180 -64.26 -36.86 85.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.224 -0.444 . . . . 74.42 110.864 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 40.9 m-85 -64.46 -26.01 68.25 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.206 -0.452 . . . . 64.34 110.866 -179.821 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -84.42 -25.83 28.73 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.148 -0.478 . . . . 74.54 110.931 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -86.04 -41.54 14.73 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.24 110.832 -179.923 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.635 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.2 m -58.39 -28.28 35.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.115 -0.493 . . . . 60.41 111.126 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.493 ' HD1' HG23 ' A' ' 9' ' ' VAL . 3.3 m-85 -68.6 -26.78 65.55 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.198 -0.455 . . . . 63.13 110.889 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.475 ' HB3' HD13 ' A' ' 15' ' ' ILE . 6.9 m-85 -88.8 -38.82 14.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.156 -0.475 . . . . 73.22 110.876 -179.905 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 9.9 mtt85 -56.78 -25.99 56.62 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.16 -0.473 . . . . 72.53 110.882 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 7.5 tppt? -67.52 -27.1 66.7 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.229 -0.442 . . . . 61.4 110.911 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -104.78 -61.98 1.39 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 54.51 110.849 179.873 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.522 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.9 mp -66.94 -68.11 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 70.32 111.13 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 m . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.182 -0.463 . . . . 72.24 111.107 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.93 0.395 . . . . 71.44 110.865 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -115.46 37.28 3.62 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.131 -0.486 . . . . 73.24 110.869 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -59.74 -26.54 65.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.217 -0.447 . . . . 75.52 110.907 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.576 ' HA ' HD12 ' A' ' 7' ' ' LEU . 1.7 ttm180 -52.45 -40.94 62.85 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.09 -0.505 . . . . 74.52 110.895 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.52 ' O ' HG13 ' A' ' 9' ' ' VAL . 30.0 tpt180 -57.29 -48.42 78.94 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.198 -0.456 . . . . 75.21 110.901 -179.911 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 35.1 m-85 -62.27 -27.58 69.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 61.22 110.899 -179.861 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.576 HD12 ' HA ' ' A' ' 4' ' ' ARG . 46.5 mt -76.15 -37.97 57.31 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.117 -0.492 . . . . 64.52 110.93 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 t -73.36 -46.68 47.72 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.169 -0.469 . . . . 35.15 110.873 -179.912 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.52 HG13 ' O ' ' A' ' 5' ' ' ARG . 19.6 m -59.85 -28.5 40.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.138 -0.483 . . . . 72.32 111.15 179.892 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -62.91 -29.81 71.06 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.181 -0.463 . . . . 62.21 110.861 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.53 ' HB3' HD12 ' A' ' 15' ' ' ILE . 6.1 m-85 -89.32 -42.17 11.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.177 -0.465 . . . . 74.43 110.903 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 -61.54 -28.02 69.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 51.14 110.853 -179.91 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 13.3 tppt? -57.82 -47.92 81.22 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.175 -0.466 . . . . 72.04 110.902 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -91.27 -64.08 1.17 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.249 -0.432 . . . . 74.3 110.86 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.53 HD12 ' HB3' ' A' ' 11' ' ' PHE . 51.7 mt -51.96 -72.28 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.187 -0.46 . . . . 72.35 111.152 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 8.1 m . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.215 -0.448 . . . . 73.24 111.135 179.972 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 40.9 tt0 . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.907 0.384 . . . . 75.05 110.877 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 10.7 ptmt -60.7 -31.68 70.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.179 -0.464 . . . . 62.24 110.937 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 14.0 t80 -82.72 -46.16 13.53 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.2 -0.454 . . . . 72.12 110.909 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.8 tmm_? -52.06 -34.27 42.78 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 65.0 110.876 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.65 ' O ' HG13 ' A' ' 9' ' ' VAL . 12.0 tpt180 -56.36 -47.81 78.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.153 -0.476 . . . . 74.44 110.882 -179.907 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 25.0 m-85 -65.18 -26.31 68.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 74.12 110.927 -179.854 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.5 mp -83.11 -26.11 31.33 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.156 -0.475 . . . . 72.23 110.905 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 14.3 p -86.23 -45.21 11.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.169 -0.469 . . . . 74.5 110.85 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.65 HG13 ' O ' ' A' ' 5' ' ' ARG . 34.9 m -52.89 -30.18 15.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 41.43 111.081 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -61.62 -31.29 71.36 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.449 . . . . 74.42 110.92 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.3 m-85 -85.02 -33.51 22.51 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.178 -0.464 . . . . 54.41 110.893 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.1 mmt180 -76.11 -25.73 55.69 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.116 -0.493 . . . . 53.54 110.896 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.5 tppt? -83.31 -26.68 30.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.173 -0.467 . . . . 72.34 110.874 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.9 m-70 -97.03 -62.89 1.19 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.223 -0.444 . . . . 73.53 110.875 179.894 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.501 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.6 mp -70.26 -59.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.185 -0.461 . . . . 73.3 111.12 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.3 m . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.17 -0.468 . . . . 72.23 111.12 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.2 mp0 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.898 0.38 . . . . 75.22 110.923 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 29.5 mmtp -65.54 151.44 46.41 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.175 -0.466 . . . . 72.31 110.888 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 42.6 p90 -66.64 -29.74 69.84 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.44 . . . . 74.44 110.842 179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.79 -26.21 65.09 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.158 -0.474 . . . . 72.13 110.859 -179.898 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.444 ' HG3' HG13 ' A' ' 9' ' ' VAL . 22.3 tpp85 -76.85 -27.32 55.05 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.177 -0.465 . . . . 75.13 110.813 -179.865 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.462 ' HA ' HG22 ' A' ' 9' ' ' VAL . 4.6 m-85 -59.83 -26.43 65.79 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.22 -0.445 . . . . 74.4 110.907 -179.807 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -76.21 -26.06 55.74 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.115 -0.493 . . . . 61.21 110.896 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.2 m -87.11 -48.93 7.66 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.189 -0.46 . . . . 51.2 110.852 -179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.462 HG22 ' HA ' ' A' ' 6' ' ' TYR . 19.2 m -55.78 -25.26 18.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.142 -0.481 . . . . 72.33 111.129 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.7 t80 -62.15 -29.15 70.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.217 -0.447 . . . . 74.13 110.846 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 53.9 m-85 -88.28 -33.28 18.1 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.195 -0.457 . . . . 75.1 110.886 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 17.5 mmt180 -75.77 -25.76 56.74 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.17 -0.468 . . . . 63.21 110.896 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.0 ttpp -84.11 -28.02 27.79 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 51.5 110.859 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.6 m-70 -94.85 -62.31 1.34 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.203 -0.453 . . . . 63.54 110.832 179.924 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.497 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.8 mp -71.9 -61.22 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.174 -0.466 . . . . 74.43 111.123 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.196 -0.456 . . . . 60.32 111.162 179.954 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 52.1 mt-10 . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.945 0.402 . . . . 63.55 110.865 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 34.4 mmtm -123.15 70.16 1.02 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.166 -0.47 . . . . 74.34 110.877 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 44.2 t80 -85.56 -27.22 25.67 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.252 -0.431 . . . . 74.44 110.895 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 31.5 mmt180 -67.55 -26.25 66.22 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.143 -0.48 . . . . 74.21 110.882 -179.911 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.521 ' O ' HG13 ' A' ' 9' ' ' VAL . 23.3 tpp180 -58.34 -46.23 86.63 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.168 -0.469 . . . . 73.44 110.891 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -61.44 -26.36 67.82 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.219 -0.446 . . . . 74.23 110.969 -179.871 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 5.2 mp -83.93 -26.17 29.52 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.098 -0.501 . . . . 65.53 110.935 179.929 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.2 m -84.38 -42.3 15.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.182 -0.463 . . . . 42.14 110.826 -179.902 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.521 HG13 ' O ' ' A' ' 5' ' ' ARG . 32.1 m -53.9 -31.12 20.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.142 -0.481 . . . . 70.33 111.147 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 6.7 m-85 -62.19 -27.28 68.86 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 73.24 110.889 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 29.3 m-85 -89.44 -33.9 16.65 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.139 -0.482 . . . . 74.33 110.858 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 43.7 mmm-85 -76.25 -26.05 55.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.218 -0.446 . . . . 63.55 110.83 -179.88 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -82.26 -25.89 33.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.19 -0.459 . . . . 62.23 110.851 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 11.1 m-70 -98.55 -63.94 1.08 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.257 -0.429 . . . . 74.31 110.884 179.896 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.495 ' H ' HD12 ' A' ' 15' ' ' ILE . 4.4 mp -68.52 -58.79 4.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 65.44 111.142 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 5.2 m . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 116.172 -0.467 . . . . 65.24 111.174 179.934 . . . . . . . . 0 0 . 1 stop_ save_