data_2mlq_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 2mlq _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 ' 6' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.945 0.402 . . . . 74.519999999999996 110.972 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -66.51 -22.64 66.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.109 -0.496 . . . . 74.239999999999995 110.941 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.0 p -55.13 -25.5 32.27 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.209 -0.45 . . . . 75.150000000000006 110.825 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.0 p -113.35 -21.97 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.283 0 CA-C-N 116.136 -0.484 . . . . 75.230000000000004 111.149 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.83 -25.8 44.13 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.191 -0.459 . . . . 74.0 110.906 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.21 -6.69 51.02 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.133 -0.485 . . . . 74.140000000000001 110.862 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.16 -9.71 56.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.173 -0.467 . . . . 74.129999999999995 110.852 -179.847 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 ttpp -77.32 60.69 2.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 74.439999999999998 110.91 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.68 -62.67 0.08 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.461 . . . . 73.140000000000001 110.837 179.904 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.5 mp -102.14 -33.09 3.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.455 . . . . 74.030000000000001 111.102 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.214 -0.448 . . . . 73.109999999999999 111.143 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 20.0 p90 . . . . . 0 C--O 1.232 0.165 0 CA-C-O 120.976 0.417 . . . . 74.439999999999998 110.914 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -82.86 -12.85 57.09 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.142 -0.481 . . . . 74.420000000000002 110.917 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -1.34 44.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.224 -0.444 . . . . 73.129999999999995 110.806 -179.873 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 8.1 m -109.33 -17.27 8.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 72.150000000000006 111.159 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -100.26 -32.07 11.05 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.131 -0.486 . . . . 75.510000000000005 110.938 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -64.55 -21.13 66.61 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.108 -0.496 . . . . 71.109999999999999 110.863 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -77.31 61.32 2.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.122 -0.49 . . . . 75.239999999999995 110.829 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.1 tttt -120.56 -55.63 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.214 -0.448 . . . . 75.129999999999995 110.887 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.9 m170 -63.23 -25.87 68.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.244 -0.435 . . . . 74.549999999999997 110.817 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.8 tt -66.0 -25.25 35.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.213 -0.449 . . . . 75.540000000000006 111.122 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.2 p . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.212 -0.449 . . . . 72.329999999999998 111.101 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.232 0.154 0 CA-C-O 120.879 0.371 . . . . 63.539999999999999 110.885 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.0 mm? -81.86 -17.56 46.89 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.176 -0.466 . . . . 71.409999999999997 110.915 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.7 -15.91 63.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.22 -0.446 . . . . 74.150000000000006 110.847 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 9.9 m -117.22 -24.49 3.42 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.191 -0.459 . . . . 65.450000000000003 111.148 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.56 -39.11 58.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.239999999999995 110.895 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -65.7 -14.35 61.08 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.447 . . . . 74.129999999999995 110.859 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 52.4 mtp180 -77.35 58.01 1.59 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 74.430000000000007 110.947 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -125.45 35.56 4.72 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.159 -0.473 . . . . 75.549999999999997 110.837 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -140.05 -57.11 0.55 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.306 -0.406 . . . . 70.019999999999996 110.876 179.867 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -97.62 -36.25 5.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 72.129999999999995 111.158 179.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.183 -0.462 . . . . 74.329999999999998 111.197 179.919 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.8 p90 . . . . . 0 C--O 1.232 0.135 0 CA-C-O 120.866 0.365 . . . . 74.120000000000005 110.931 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 94.9 mt -72.99 -24.38 60.75 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.1 -0.5 . . . . 75.299999999999997 110.926 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.6 t -62.88 -17.63 61.86 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.17 -0.468 . . . . 75.430000000000007 110.864 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 2.8 p -118.47 -25.73 2.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.125 -0.489 . . . . 75.340000000000003 111.174 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -63.84 -27.61 69.28 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 75.340000000000003 110.878 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -86.43 -6.15 58.99 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 72.230000000000004 110.885 -179.86 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.5 49.21 1.71 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.094 -0.503 . . . . 75.430000000000007 110.853 -179.851 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -106.69 44.13 1.09 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.186 -0.461 . . . . 62.399999999999999 110.902 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.82 -47.37 0.74 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.272 -0.422 . . . . 74.299999999999997 110.831 179.891 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.9 mp -111.62 -33.53 2.26 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.231 -0.44 . . . . 74.230000000000004 111.118 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.7 t . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.142 -0.481 . . . . 73.230000000000004 111.158 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.932 0.396 . . . . 71.030000000000001 110.942 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -71.9 -15.97 62.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.097 -0.501 . . . . 74.530000000000001 110.966 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.4 t -69.29 -10.89 59.93 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.164 -0.471 . . . . 74.439999999999998 110.846 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 4.9 p -135.83 -40.27 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.149 -0.478 . . . . 75.439999999999998 111.1 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -54.46 -26.41 30.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 72.439999999999998 110.954 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -72.49 -30.81 64.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.148 -0.478 . . . . 73.420000000000002 110.909 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -77.33 59.48 1.83 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.114 -0.494 . . . . 75.420000000000002 110.849 -179.859 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -98.02 -72.43 0.65 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 75.239999999999995 110.86 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.1 p-80 -54.24 -46.6 72.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.283 -0.417 . . . . 75.420000000000002 110.866 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -58.72 -20.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.195 -0.457 . . . . 73.129999999999995 111.076 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 63.350000000000001 111.22 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.926 0.393 . . . . 74.319999999999993 110.94 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.0 mm? -77.78 -20.5 53.21 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.116 -0.493 . . . . 64.120000000000005 110.936 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.47 -21.62 66.66 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.194 -0.457 . . . . 74.409999999999997 110.89 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.3 m -112.72 -11.61 11.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.131 -0.486 . . . . 64.209999999999994 111.09 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.23 -23.77 19.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.24 -0.436 . . . . 75.25 110.879 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -88.36 7.91 30.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.11 -0.495 . . . . 74.209999999999994 110.874 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.3 ptt180 -92.24 26.16 2.65 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 75.239999999999995 110.832 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.3 -44.71 4.67 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 75.409999999999997 110.939 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -69.69 -26.16 64.22 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.179 -0.464 . . . . 75.150000000000006 110.869 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 10.3 tt -72.18 -25.63 23.78 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 71.299999999999997 111.121 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.8 p . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 116.108 -0.496 . . . . 74.540000000000006 111.142 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.9 p90 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.921 0.391 . . . . 75.200000000000003 110.89 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -86.53 -14.9 41.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.135 -0.484 . . . . 64.329999999999998 110.884 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.25 -2.44 45.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 72.049999999999997 110.873 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 7.6 m -98.81 -21.4 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.209999999999994 111.114 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.16 -43.65 8.0 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.239 -0.437 . . . . 74.230000000000004 110.906 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 m-85 -62.75 -18.13 62.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.113 -0.494 . . . . 75.209999999999994 110.86 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 -78.61 59.39 2.46 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 73.329999999999998 110.887 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.03 -49.57 2.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.145 -0.48 . . . . 73.25 110.871 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 65.8 m-70 -73.5 -25.24 60.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 70.439999999999998 110.914 179.86 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.5 tt -67.45 -25.27 32.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.217 -0.447 . . . . 73.239999999999995 111.141 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.4 p . . . . . 0 C--N 1.33 -0.267 0 CA-C-N 116.184 -0.462 . . . . 71.319999999999993 111.18 179.98 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.92 0.39 . . . . 75.310000000000002 110.918 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -61.0 -17.27 51.21 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.085 -0.507 . . . . 75.200000000000003 110.984 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.16 -20.35 64.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.132 -0.486 . . . . 64.150000000000006 110.857 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -104.88 -13.99 8.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.182 -0.463 . . . . 74.329999999999998 111.129 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -93.74 -34.44 13.22 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.219 -0.446 . . . . 74.129999999999995 110.922 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -71.95 -12.47 61.26 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.102 -0.499 . . . . 74.439999999999998 110.85 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 60.5 mtm180 -77.49 57.78 1.61 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.099999999999994 110.882 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.17 -38.87 1.76 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 75.219999999999999 110.967 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -83.45 -23.09 32.4 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 73.540000000000006 110.873 179.844 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.36 -26.86 41.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 74.140000000000001 111.122 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.6 t . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 75.230000000000004 111.133 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 19.1 p90 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.957 0.408 . . . . 73.310000000000002 110.928 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 mt -83.49 -18.31 38.96 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.085 -0.507 . . . . 75.219999999999999 110.95 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.7 m -64.55 -14.84 59.49 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.185 -0.461 . . . . 73.319999999999993 110.888 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 10.9 m -116.79 -24.8 3.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.478 . . . . 71.120000000000005 111.095 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -92.72 -57.38 2.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.185 -0.461 . . . . 72.109999999999999 110.831 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.87 -18.05 63.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.188 -0.46 . . . . 75.409999999999997 110.844 -179.857 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -94.5 21.33 7.31 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.159 -0.473 . . . . 74.0 110.878 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tptm -97.06 -49.75 4.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.148 -0.478 . . . . 64.519999999999996 110.898 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.0 m170 -56.12 -27.25 53.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.257 -0.428 . . . . 70.439999999999998 110.858 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -67.81 -27.89 39.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.154 -0.476 . . . . 71.310000000000002 111.06 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.225 -0.443 . . . . 75.439999999999998 111.146 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.233 0.187 0 CA-C-O 120.872 0.368 . . . . 70.040000000000006 110.861 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -82.6 -18.54 40.89 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.195 -0.457 . . . . 73.549999999999997 110.889 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.49 -14.49 62.9 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.178 -0.464 . . . . 74.099999999999994 110.879 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -118.6 -27.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 74.340000000000003 111.145 179.918 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -38.1 73.72 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.175 -0.466 . . . . 74.019999999999996 110.882 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -77.38 -4.31 44.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.156 -0.475 . . . . 72.340000000000003 110.853 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 26.35 2.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.205 -0.452 . . . . 74.409999999999997 110.902 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 ptmm? -81.3 -23.06 38.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.182 -0.463 . . . . 73.329999999999998 110.974 179.901 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.87 -62.28 1.73 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 74.329999999999998 110.839 179.864 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.4 mp -100.46 -34.59 4.13 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 74.120000000000005 111.068 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.236 -0.438 . . . . 74.209999999999994 111.121 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 32.5 p90 . . . . . 0 C--O 1.231 0.104 0 CA-C-O 120.953 0.406 . . . . 73.530000000000001 110.984 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -82.17 -15.25 53.89 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.054 -0.521 . . . . 72.040000000000006 110.886 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.38 -13.91 60.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.172 -0.467 . . . . 74.439999999999998 110.881 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -117.34 -23.31 3.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 73.400000000000006 111.116 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -43.44 29.47 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.144 -0.48 . . . . 75.129999999999995 110.918 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.9 m-85 -65.82 -13.91 60.4 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 74.439999999999998 110.842 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -78.31 56.32 1.7 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.204 -0.453 . . . . 74.230000000000004 110.813 -179.902 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -116.53 49.46 1.15 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 63.399999999999999 110.973 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -165.97 -39.53 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 74.530000000000001 110.884 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mt -87.29 -38.89 12.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.194 -0.457 . . . . 71.439999999999998 111.161 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 72.0 111.127 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.982 0.42 . . . . 72.129999999999995 111.037 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -84.75 -14.08 49.32 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 74.219999999999999 110.924 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -74.03 -11.26 60.27 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 71.430000000000007 110.825 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.0 m -119.98 -27.5 2.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.139 -0.482 . . . . 74.209999999999994 111.111 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -37.69 64.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.18 -0.464 . . . . 72.120000000000005 110.926 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.1 -16.54 60.29 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.489 . . . . 73.439999999999998 110.914 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.37 59.09 1.78 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.135 -0.484 . . . . 74.329999999999998 110.858 -179.894 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.3 -37.32 2.4 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.196 -0.456 . . . . 74.239999999999995 110.919 179.918 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.26 -25.84 27.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.252 -0.431 . . . . 74.329999999999998 110.853 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.6 tt -61.81 -23.16 30.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.209 -0.45 . . . . 74.519999999999996 111.129 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 11.6 t . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.143 -0.48 . . . . 71.150000000000006 111.108 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.7 p90 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.957 0.408 . . . . 71.430000000000007 110.954 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.9 mt -76.1 -20.81 57.34 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.091 -0.504 . . . . 71.349999999999994 110.883 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.3 m -61.37 -24.98 66.86 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.213 -0.449 . . . . 75.109999999999999 110.809 -179.867 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.9 m -102.97 -16.6 7.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.157 -0.474 . . . . 75.209999999999994 111.125 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.94 -30.14 35.33 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 74.400000000000006 110.924 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -73.97 -7.58 52.9 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.07 -0.514 . . . . 72.349999999999994 110.847 -179.88 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 13.0 ptm180 -61.15 -17.28 52.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.126 -0.488 . . . . 74.430000000000007 110.866 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -51.49 -30.35 19.7 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 75.530000000000001 110.861 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.85 -38.42 86.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.23 -0.441 . . . . 74.329999999999998 110.875 179.882 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.1 mm -82.99 -37.99 14.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.215 -0.448 . . . . 74.019999999999996 111.135 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 C--N 1.331 -0.231 0 CA-C-N 116.212 -0.449 . . . . 70.129999999999995 111.127 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.982 0.42 . . . . 74.25 110.936 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -72.48 -23.9 61.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.099 -0.501 . . . . 72.420000000000002 110.94 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.99 -15.56 63.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.216 -0.447 . . . . 64.299999999999997 110.871 -179.876 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.6 m -117.97 -26.33 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.286 0 CA-C-N 116.135 -0.484 . . . . 73.310000000000002 111.122 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -73.7 -34.26 64.77 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 73.450000000000003 110.89 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.5 m-85 -79.51 -1.49 37.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.214 -0.448 . . . . 75.319999999999993 110.901 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.65 37.39 0.96 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.147 -0.479 . . . . 64.129999999999995 110.903 -179.907 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 44.44 1.17 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 74.450000000000003 110.887 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -140.75 -63.96 0.47 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.283 -0.417 . . . . 72.219999999999999 110.885 179.867 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mp -91.79 -38.71 10.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.186 -0.461 . . . . 74.219999999999999 111.206 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 116.095 -0.502 . . . . 72.409999999999997 111.094 179.878 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.957 0.408 . . . . 73.129999999999995 110.916 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -84.42 -20.35 31.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.097 -0.501 . . . . 64.209999999999994 110.933 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -13.2 52.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.184 -0.462 . . . . 74.25 110.897 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 15.2 m -120.2 -30.82 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.15 -0.477 . . . . 73.109999999999999 111.19 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.58 -61.14 1.79 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.104 -0.498 . . . . 74.329999999999998 110.848 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -17.42 60.98 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.171 -0.468 . . . . 72.019999999999996 110.873 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -96.33 22.32 7.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.217 -0.447 . . . . 75.239999999999995 110.889 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.56 -23.9 53.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.138 -0.483 . . . . 75.349999999999994 110.833 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.86 -74.67 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.205 -0.452 . . . . 75.140000000000001 110.861 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.5 mp -84.63 -38.98 13.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.243 -0.435 . . . . 74.040000000000006 111.12 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.3 p . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.13 -0.486 . . . . 72.420000000000002 111.122 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 13.4 p90 . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.919 0.39 . . . . 73.140000000000001 110.921 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -20.52 36.75 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.029 -0.532 . . . . 72.219999999999999 110.892 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.0 t -67.01 -13.56 62.03 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.252 -0.431 . . . . 75.540000000000006 110.879 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.1 m -118.13 -20.07 5.5 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.129 -0.487 . . . . 75.349999999999994 111.079 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -98.61 -57.0 2.29 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 75.019999999999996 110.894 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -19.33 64.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 71.329999999999998 110.817 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -59.61 -20.05 53.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.134 -0.485 . . . . 73.329999999999998 110.883 -179.871 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 10.9 ttmt -56.31 -24.81 45.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.223 -0.444 . . . . 75.140000000000001 110.899 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.85 -72.97 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.221 -0.445 . . . . 64.340000000000003 110.846 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.4 mp -83.79 -40.18 15.59 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.18 -0.464 . . . . 74.510000000000005 111.151 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.145 -0.48 . . . . 62.329999999999998 111.157 179.916 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.942 0.401 . . . . 73.310000000000002 110.964 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -70.7 -27.84 64.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.05 -0.523 . . . . 74.140000000000001 110.948 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.9 t -61.81 -16.13 47.41 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.222 -0.445 . . . . 75.540000000000006 110.924 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 33.6 m -118.15 -26.91 2.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 116.078 -0.51 . . . . 74.310000000000002 111.163 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.99 -59.61 2.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.174 -0.466 . . . . 75.400000000000006 110.848 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -72.6 -17.48 61.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.263 -0.426 . . . . 73.450000000000003 110.877 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.16 22.61 6.52 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.139 -0.482 . . . . 75.329999999999998 110.839 -179.87 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -95.91 -37.67 10.59 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.19 -0.459 . . . . 73.299999999999997 110.874 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.11 -30.1 64.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.235 -0.439 . . . . 74.150000000000006 110.874 179.889 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.5 tt -66.16 -25.26 35.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.357 0 CA-C-N 116.19 -0.459 . . . . 73.340000000000003 111.171 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.5 p . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 116.146 -0.479 . . . . 71.409999999999997 111.149 179.926 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.897 0.379 . . . . 73.219999999999999 110.921 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -82.93 -20.24 35.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.155 -0.475 . . . . 62.030000000000001 110.942 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.24 -13.61 50.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.169 -0.469 . . . . 73.230000000000004 110.879 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.6 m -120.76 -30.25 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 116.147 -0.479 . . . . 72.5 111.08 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -86.75 -61.41 1.74 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.262 -0.426 . . . . 75.129999999999995 110.968 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -17.52 60.61 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.108 -0.496 . . . . 74.409999999999997 110.872 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -96.82 22.05 8.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.223 -0.444 . . . . 75.230000000000004 110.821 -179.858 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 tmtm? -92.14 -35.35 13.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.212 -0.449 . . . . 71.510000000000005 110.854 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.51 -29.99 62.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.303 -0.408 . . . . 75.510000000000005 110.84 179.902 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.35 -25.28 37.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.223 -0.444 . . . . 73.329999999999998 111.158 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.7 t . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.147 -0.479 . . . . 75.329999999999998 111.144 179.949 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.9 0.381 . . . . 73.209999999999994 110.885 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.8 -21.19 37.84 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.08 -0.509 . . . . 74.430000000000007 110.878 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -69.11 -9.18 51.46 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 71.209999999999994 110.866 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -121.14 -14.28 7.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.11 -0.495 . . . . 74.5 111.139 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.15 -57.22 2.27 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.196 -0.457 . . . . 74.439999999999998 110.893 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.65 -17.29 60.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.112 -0.495 . . . . 74.239999999999995 110.896 -179.918 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.06 -18.71 59.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 73.299999999999997 110.833 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.61 -25.66 39.84 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.186 -0.461 . . . . 73.209999999999994 110.879 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.77 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.21 -0.45 . . . . 74.239999999999995 110.88 179.885 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -80.63 -41.3 19.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.202 -0.454 . . . . 62.350000000000001 111.122 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.173 -0.467 . . . . 71.120000000000005 111.077 -179.968 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.967 0.413 . . . . 75.019999999999996 110.994 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.27 -21.57 39.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.04 -0.527 . . . . 74.239999999999995 110.901 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -68.9 -9.83 53.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.165 -0.47 . . . . 75.299999999999997 110.893 -179.913 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.0 m -121.04 -13.18 8.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 116.115 -0.493 . . . . 72.25 111.123 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.94 -56.74 2.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.13 -0.486 . . . . 75.239999999999995 110.929 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.5 -16.83 60.25 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.093 -0.503 . . . . 74.109999999999999 110.893 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -58.84 -20.41 50.45 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.118 -0.492 . . . . 75.439999999999998 110.86 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.2 mmtt -77.04 61.61 2.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.176 -0.466 . . . . 75.340000000000003 110.92 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.05 -54.6 0.07 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.239 -0.437 . . . . 74.200000000000003 110.89 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.3 mp -111.65 -31.13 2.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.184 -0.462 . . . . 73.430000000000007 111.135 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.191 -0.458 . . . . 71.420000000000002 111.158 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.8 mp0 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.885 0.374 . . . . 74.25 110.938 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -162.64 118.67 1.89 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.465 . . . . 72.230000000000004 110.907 179.921 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.8 p90 -137.83 29.79 2.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.175 -0.466 . . . . 74.230000000000004 110.852 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.29 35.55 2.53 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.135 -0.484 . . . . 73.340000000000003 110.909 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.64 -24.83 8.09 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.179 -0.464 . . . . 74.230000000000004 110.859 -179.881 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -82.55 -49.74 9.55 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.177 -0.465 . . . . 74.519999999999996 110.972 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -66.51 -22.64 66.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.109 -0.496 . . . . 74.239999999999995 110.941 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.0 p -55.13 -25.5 32.27 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.209 -0.45 . . . . 75.150000000000006 110.825 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.0 p -113.35 -21.97 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.283 0 CA-C-N 116.136 -0.484 . . . . 75.230000000000004 111.149 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.83 -25.8 44.13 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.191 -0.459 . . . . 74.0 110.906 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -75.21 -6.69 51.02 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.133 -0.485 . . . . 74.140000000000001 110.862 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.16 -9.71 56.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.173 -0.467 . . . . 74.129999999999995 110.852 -179.847 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 ttpp -77.32 60.69 2.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 74.439999999999998 110.91 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.68 -62.67 0.08 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.461 . . . . 73.140000000000001 110.837 179.904 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.5 mp -102.14 -33.09 3.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.455 . . . . 74.030000000000001 111.102 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.214 -0.448 . . . . 73.109999999999999 111.143 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.892 0.377 . . . . 73.109999999999999 110.958 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -151.33 30.42 0.61 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.088 -0.506 . . . . 73.420000000000002 110.831 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 49.3 p90 -105.59 18.56 22.0 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.293 -0.412 . . . . 64.120000000000005 110.845 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 19.9 mmm180 -98.94 40.11 1.23 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.179 -0.464 . . . . 75.150000000000006 110.884 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.26 -37.78 3.72 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.201 -0.454 . . . . 75.439999999999998 110.839 -179.876 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 20.0 p90 -88.03 -4.65 58.77 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.162 -0.472 . . . . 74.439999999999998 110.914 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -82.86 -12.85 57.09 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.142 -0.481 . . . . 74.420000000000002 110.917 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -1.34 44.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.224 -0.444 . . . . 73.129999999999995 110.806 -179.873 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 8.1 m -109.33 -17.27 8.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 72.150000000000006 111.159 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -100.26 -32.07 11.05 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.131 -0.486 . . . . 75.510000000000005 110.938 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -64.55 -21.13 66.61 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.108 -0.496 . . . . 71.109999999999999 110.863 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -77.31 61.32 2.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.122 -0.49 . . . . 75.239999999999995 110.829 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.1 tttt -120.56 -55.63 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.214 -0.448 . . . . 75.129999999999995 110.887 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.9 m170 -63.23 -25.87 68.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.244 -0.435 . . . . 74.549999999999997 110.817 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.8 tt -66.0 -25.25 35.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.213 -0.449 . . . . 75.540000000000006 111.122 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.2 p . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.212 -0.449 . . . . 72.329999999999998 111.101 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.955 0.407 . . . . 73.209999999999994 110.822 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -75.67 134.4 40.59 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.124 -0.489 . . . . 75.400000000000006 110.902 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.62 -168.2 2.15 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.29 -0.413 . . . . 73.109999999999999 110.904 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 63.42 38.61 9.9 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.15 -0.477 . . . . 74.150000000000006 110.942 -179.841 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.4 mmt180 -107.23 -47.32 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.168 -0.469 . . . . 75.319999999999993 110.852 -179.867 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -94.64 -33.32 13.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.215 -0.448 . . . . 63.539999999999999 110.885 -179.82 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.0 mm? -81.86 -17.56 46.89 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.176 -0.466 . . . . 71.409999999999997 110.915 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.7 -15.91 63.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.22 -0.446 . . . . 74.150000000000006 110.847 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 9.9 m -117.22 -24.49 3.42 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.191 -0.459 . . . . 65.450000000000003 111.148 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.56 -39.11 58.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.239999999999995 110.895 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -65.7 -14.35 61.08 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.447 . . . . 74.129999999999995 110.859 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 52.4 mtp180 -77.35 58.01 1.59 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 74.430000000000007 110.947 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -125.45 35.56 4.72 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.159 -0.473 . . . . 75.549999999999997 110.837 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -140.05 -57.11 0.55 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.306 -0.406 . . . . 70.019999999999996 110.876 179.867 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -97.62 -36.25 5.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 72.129999999999995 111.158 179.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.183 -0.462 . . . . 74.329999999999998 111.197 179.919 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.992 0.425 . . . . 73.310000000000002 110.821 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.6 ptpt -124.28 147.98 47.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.113 -0.494 . . . . 74.230000000000004 110.935 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 45.6 p90 -154.4 23.33 0.47 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.282 -0.417 . . . . 75.239999999999995 110.877 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.6 mmt85 -98.65 54.81 1.05 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.14 -0.482 . . . . 72.299999999999997 110.897 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.96 -42.35 1.57 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 70.230000000000004 110.935 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -86.45 -26.81 24.48 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.161 -0.472 . . . . 74.120000000000005 110.931 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 94.9 mt -72.99 -24.38 60.75 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.1 -0.5 . . . . 75.299999999999997 110.926 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.6 t -62.88 -17.63 61.86 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.17 -0.468 . . . . 75.430000000000007 110.864 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 2.8 p -118.47 -25.73 2.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.125 -0.489 . . . . 75.340000000000003 111.174 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -63.84 -27.61 69.28 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 75.340000000000003 110.878 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -86.43 -6.15 58.99 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 72.230000000000004 110.885 -179.86 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.5 49.21 1.71 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.094 -0.503 . . . . 75.430000000000007 110.853 -179.851 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -106.69 44.13 1.09 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.186 -0.461 . . . . 62.399999999999999 110.902 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.82 -47.37 0.74 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.272 -0.422 . . . . 74.299999999999997 110.831 179.891 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.9 mp -111.62 -33.53 2.26 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.231 -0.44 . . . . 74.230000000000004 111.118 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.7 t . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.142 -0.481 . . . . 73.230000000000004 111.158 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.232 0.149 0 CA-C-O 120.902 0.382 . . . . 61.130000000000003 110.871 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -110.86 96.99 6.5 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.158 -0.474 . . . . 71.310000000000002 110.917 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 13.2 p90 -116.57 -166.16 1.13 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.202 -0.454 . . . . 64.030000000000001 110.843 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.92 12.89 9.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.125 -0.489 . . . . 74.340000000000003 110.892 -179.857 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.52 -11.4 14.8 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.469 . . . . 75.099999999999994 110.893 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -103.43 -46.89 4.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 71.030000000000001 110.942 -179.831 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -71.9 -15.97 62.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.097 -0.501 . . . . 74.530000000000001 110.966 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.4 t -69.29 -10.89 59.93 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.164 -0.471 . . . . 74.439999999999998 110.846 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 4.9 p -135.83 -40.27 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.149 -0.478 . . . . 75.439999999999998 111.1 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -54.46 -26.41 30.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 72.439999999999998 110.954 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -72.49 -30.81 64.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.148 -0.478 . . . . 73.420000000000002 110.909 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -77.33 59.48 1.83 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.114 -0.494 . . . . 75.420000000000002 110.849 -179.859 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -98.02 -72.43 0.65 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 75.239999999999995 110.86 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.1 p-80 -54.24 -46.6 72.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.283 -0.417 . . . . 75.420000000000002 110.866 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -58.72 -20.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.195 -0.457 . . . . 73.129999999999995 111.076 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 63.350000000000001 111.22 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 . . . . . 0 CA--C 1.527 0.061 0 CA-C-O 120.929 0.395 . . . . 73.310000000000002 110.884 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.3 tttt -111.37 148.29 33.33 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.122 -0.49 . . . . 62.009999999999998 110.871 179.922 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -137.26 28.49 2.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.134 -0.484 . . . . 73.409999999999997 110.857 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 12.2 mmt-85 -95.13 54.67 1.7 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.231 -0.441 . . . . 72.409999999999997 110.896 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.73 -48.52 3.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.265 -0.425 . . . . 71.120000000000005 110.88 -179.883 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -97.81 -37.88 9.68 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.23 -0.441 . . . . 74.319999999999993 110.94 -179.896 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.0 mm? -77.78 -20.5 53.21 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.116 -0.493 . . . . 64.120000000000005 110.936 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.47 -21.62 66.66 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.194 -0.457 . . . . 74.409999999999997 110.89 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.3 m -112.72 -11.61 11.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.131 -0.486 . . . . 64.209999999999994 111.09 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.23 -23.77 19.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.24 -0.436 . . . . 75.25 110.879 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -88.36 7.91 30.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.11 -0.495 . . . . 74.209999999999994 110.874 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.3 ptt180 -92.24 26.16 2.65 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 75.239999999999995 110.832 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.3 -44.71 4.67 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 75.409999999999997 110.939 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -69.69 -26.16 64.22 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.179 -0.464 . . . . 75.150000000000006 110.869 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 10.3 tt -72.18 -25.63 23.78 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 71.299999999999997 111.121 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.8 p . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 116.108 -0.496 . . . . 74.540000000000006 111.142 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.99 0.424 . . . . 74.299999999999997 110.82 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -88.98 -29.53 19.44 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.127 -0.488 . . . . 72.230000000000004 110.918 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 50.84 -168.54 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.231 -0.441 . . . . 74.540000000000006 110.862 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 50.82 37.52 17.31 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.136 -0.484 . . . . 75.400000000000006 110.805 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.03 -38.8 1.8 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.279 -0.419 . . . . 75.209999999999994 110.939 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.9 p90 -109.17 -12.03 14.85 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.183 -0.462 . . . . 75.200000000000003 110.89 -179.858 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -86.53 -14.9 41.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.135 -0.484 . . . . 64.329999999999998 110.884 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.25 -2.44 45.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 72.049999999999997 110.873 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 7.6 m -98.81 -21.4 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.209999999999994 111.114 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.16 -43.65 8.0 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.239 -0.437 . . . . 74.230000000000004 110.906 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.6 m-85 -62.75 -18.13 62.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.113 -0.494 . . . . 75.209999999999994 110.86 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 -78.61 59.39 2.46 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 73.329999999999998 110.887 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.03 -49.57 2.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.145 -0.48 . . . . 73.25 110.871 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 65.8 m-70 -73.5 -25.24 60.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 70.439999999999998 110.914 179.86 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.5 tt -67.45 -25.27 32.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.217 -0.447 . . . . 73.239999999999995 111.141 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.4 p . . . . . 0 C--N 1.33 -0.267 0 CA-C-N 116.184 -0.462 . . . . 71.319999999999993 111.18 179.98 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.897 0.38 . . . . 74.439999999999998 110.923 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtm? -110.9 124.9 52.99 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.181 -0.463 . . . . 75.400000000000006 110.909 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 27.8 m-85 -83.65 -160.56 0.44 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.177 -0.465 . . . . 64.310000000000002 110.9 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 26.8 mmt180 66.78 13.73 9.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 73.040000000000006 110.901 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.8 ptp180 -126.57 -37.26 2.19 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.2 -0.454 . . . . 74.219999999999999 110.866 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -79.26 -46.37 17.91 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.22 -0.446 . . . . 75.310000000000002 110.918 -179.836 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -61.0 -17.27 51.21 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.085 -0.507 . . . . 75.200000000000003 110.984 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.16 -20.35 64.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.132 -0.486 . . . . 64.150000000000006 110.857 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -104.88 -13.99 8.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.182 -0.463 . . . . 74.329999999999998 111.129 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -93.74 -34.44 13.22 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.219 -0.446 . . . . 74.129999999999995 110.922 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -71.95 -12.47 61.26 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.102 -0.499 . . . . 74.439999999999998 110.85 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 60.5 mtm180 -77.49 57.78 1.61 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.099999999999994 110.882 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.17 -38.87 1.76 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 75.219999999999999 110.967 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -83.45 -23.09 32.4 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 73.540000000000006 110.873 179.844 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.36 -26.86 41.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 74.140000000000001 111.122 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.6 t . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 75.230000000000004 111.133 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.906 0.384 . . . . 74.340000000000003 110.908 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -156.58 127.25 6.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 75.120000000000005 110.958 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 24.3 p90 -127.95 19.83 6.52 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.247 -0.433 . . . . 72.329999999999998 110.861 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -98.08 57.73 1.29 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.124 -0.489 . . . . 74.120000000000005 110.858 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -127.95 -40.74 1.67 Allowed 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.178 -0.465 . . . . 74.140000000000001 110.921 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 19.1 p90 -91.97 -22.04 20.22 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.159 -0.473 . . . . 73.310000000000002 110.928 -179.869 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 mt -83.49 -18.31 38.96 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.085 -0.507 . . . . 75.219999999999999 110.95 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.7 m -64.55 -14.84 59.49 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.185 -0.461 . . . . 73.319999999999993 110.888 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 10.9 m -116.79 -24.8 3.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.478 . . . . 71.120000000000005 111.095 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -92.72 -57.38 2.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.185 -0.461 . . . . 72.109999999999999 110.831 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.87 -18.05 63.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.188 -0.46 . . . . 75.409999999999997 110.844 -179.857 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -94.5 21.33 7.31 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.159 -0.473 . . . . 74.0 110.878 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tptm -97.06 -49.75 4.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.148 -0.478 . . . . 64.519999999999996 110.898 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.0 m170 -56.12 -27.25 53.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.257 -0.428 . . . . 70.439999999999998 110.858 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -67.81 -27.89 39.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.154 -0.476 . . . . 71.310000000000002 111.06 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.225 -0.443 . . . . 75.439999999999998 111.146 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 . . . . . 0 C--O 1.231 0.086 0 CA-C-O 120.945 0.403 . . . . 63.030000000000001 110.87 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -108.87 130.66 55.42 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.108 -0.497 . . . . 72.340000000000003 110.924 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 15.1 p90 -61.9 -165.53 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.246 -0.434 . . . . 73.209999999999994 110.857 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.7 tpt180 69.91 29.26 4.02 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.126 -0.488 . . . . 74.019999999999996 110.811 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.59 -18.32 13.21 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.208 -0.451 . . . . 74.239999999999995 110.886 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -120.21 -32.68 4.09 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.165 -0.471 . . . . 70.040000000000006 110.861 -179.837 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -82.6 -18.54 40.89 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.195 -0.457 . . . . 73.549999999999997 110.889 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.49 -14.49 62.9 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.178 -0.464 . . . . 74.099999999999994 110.879 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -118.6 -27.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 74.340000000000003 111.145 179.918 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -38.1 73.72 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.175 -0.466 . . . . 74.019999999999996 110.882 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -77.38 -4.31 44.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.156 -0.475 . . . . 72.340000000000003 110.853 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 26.35 2.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.205 -0.452 . . . . 74.409999999999997 110.902 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 ptmm? -81.3 -23.06 38.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.182 -0.463 . . . . 73.329999999999998 110.974 179.901 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.87 -62.28 1.73 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 74.329999999999998 110.839 179.864 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.4 mp -100.46 -34.59 4.13 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 74.120000000000005 111.068 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.236 -0.438 . . . . 74.209999999999994 111.121 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.4 tp10 . . . . . 0 C--O 1.232 0.174 0 CA-C-O 120.887 0.375 . . . . 75.040000000000006 110.851 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.8 ptpp? -51.85 -47.64 64.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.211 -0.449 . . . . 75.5 110.895 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 50.66 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 73.420000000000002 110.844 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.3 mtm-85 62.46 56.78 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.174 -0.466 . . . . 73.530000000000001 110.848 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.2 mmt-85 -119.17 -60.7 1.72 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.191 -0.459 . . . . 73.430000000000007 110.883 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 32.5 p90 -72.75 -8.23 54.42 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.234 -0.439 . . . . 73.530000000000001 110.984 -179.897 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -82.17 -15.25 53.89 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.054 -0.521 . . . . 72.040000000000006 110.886 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.38 -13.91 60.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.172 -0.467 . . . . 74.439999999999998 110.881 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -117.34 -23.31 3.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 73.400000000000006 111.116 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -43.44 29.47 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.144 -0.48 . . . . 75.129999999999995 110.918 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.9 m-85 -65.82 -13.91 60.4 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 74.439999999999998 110.842 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -78.31 56.32 1.7 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.204 -0.453 . . . . 74.230000000000004 110.813 -179.902 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -116.53 49.46 1.15 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 63.399999999999999 110.973 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -165.97 -39.53 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 74.530000000000001 110.884 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mt -87.29 -38.89 12.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.194 -0.457 . . . . 71.439999999999998 111.161 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 72.0 111.127 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.869 0.366 . . . . 72.400000000000006 110.838 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 mttt -148.71 -164.83 2.12 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.168 -0.469 . . . . 72.129999999999995 110.913 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -79.57 169.64 17.72 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.227 -0.442 . . . . 74.25 110.846 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.1 mmt85 -89.21 13.06 14.2 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.081 -0.509 . . . . 75.109999999999999 110.881 -179.873 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 4.2 ptp180 -66.43 -21.46 66.21 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.154 -0.476 . . . . 75.25 110.852 -179.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.64 -21.76 16.28 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.248 -0.433 . . . . 72.129999999999995 111.037 -179.91 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -84.75 -14.08 49.32 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 74.219999999999999 110.924 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -74.03 -11.26 60.27 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 71.430000000000007 110.825 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.0 m -119.98 -27.5 2.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.139 -0.482 . . . . 74.209999999999994 111.111 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -37.69 64.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.18 -0.464 . . . . 72.120000000000005 110.926 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.1 -16.54 60.29 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.489 . . . . 73.439999999999998 110.914 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.37 59.09 1.78 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.135 -0.484 . . . . 74.329999999999998 110.858 -179.894 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.3 -37.32 2.4 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.196 -0.456 . . . . 74.239999999999995 110.919 179.918 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.26 -25.84 27.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.252 -0.431 . . . . 74.329999999999998 110.853 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.6 tt -61.81 -23.16 30.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.209 -0.45 . . . . 74.519999999999996 111.129 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 11.6 t . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.143 -0.48 . . . . 71.150000000000006 111.108 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.89 0.376 . . . . 72.430000000000007 110.908 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.05 -37.92 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.166 -0.47 . . . . 74.329999999999998 110.927 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 17.7 m-85 51.21 -163.27 0.06 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.24 -0.437 . . . . 74.120000000000005 110.887 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.1 mmt-85 63.67 16.34 9.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.125 -0.488 . . . . 75.439999999999998 110.841 -179.885 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.25 -41.47 0.65 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.208 -0.451 . . . . 75.510000000000005 110.892 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.7 p90 -84.7 -20.61 30.91 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.145 -0.479 . . . . 71.430000000000007 110.954 -179.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.9 mt -76.1 -20.81 57.34 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.091 -0.504 . . . . 71.349999999999994 110.883 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.3 m -61.37 -24.98 66.86 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.213 -0.449 . . . . 75.109999999999999 110.809 -179.867 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.9 m -102.97 -16.6 7.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.157 -0.474 . . . . 75.209999999999994 111.125 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.94 -30.14 35.33 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 74.400000000000006 110.924 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -73.97 -7.58 52.9 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.07 -0.514 . . . . 72.349999999999994 110.847 -179.88 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 13.0 ptm180 -61.15 -17.28 52.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.126 -0.488 . . . . 74.430000000000007 110.866 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -51.49 -30.35 19.7 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 75.530000000000001 110.861 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.85 -38.42 86.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.23 -0.441 . . . . 74.329999999999998 110.875 179.882 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.1 mm -82.99 -37.99 14.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.215 -0.448 . . . . 74.019999999999996 111.135 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 C--N 1.331 -0.231 0 CA-C-N 116.212 -0.449 . . . . 70.129999999999995 111.127 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 92.6 mt-10 . . . . . 0 C--O 1.232 0.173 0 CA-C-O 120.894 0.378 . . . . 74.209999999999994 110.894 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.0 ptpp? -164.8 -40.56 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.183 -0.462 . . . . 72.540000000000006 110.948 179.913 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 63.23 -164.51 0.25 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.242 -0.435 . . . . 74.019999999999996 110.843 179.894 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 6.0 mpt_? 65.0 21.12 12.26 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.155 -0.475 . . . . 74.230000000000004 110.912 -179.867 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.1 mmt-85 -131.64 -40.21 1.1 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.172 -0.467 . . . . 74.349999999999994 110.805 -179.825 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.64 -32.39 11.44 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.264 -0.426 . . . . 74.25 110.936 -179.811 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -72.48 -23.9 61.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.099 -0.501 . . . . 72.420000000000002 110.94 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.99 -15.56 63.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.216 -0.447 . . . . 64.299999999999997 110.871 -179.876 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.6 m -117.97 -26.33 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.286 0 CA-C-N 116.135 -0.484 . . . . 73.310000000000002 111.122 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -73.7 -34.26 64.77 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 73.450000000000003 110.89 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.5 m-85 -79.51 -1.49 37.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.214 -0.448 . . . . 75.319999999999993 110.901 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.65 37.39 0.96 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.147 -0.479 . . . . 64.129999999999995 110.903 -179.907 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 44.44 1.17 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 74.450000000000003 110.887 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -140.75 -63.96 0.47 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.283 -0.417 . . . . 72.219999999999999 110.885 179.867 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mp -91.79 -38.71 10.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.186 -0.461 . . . . 74.219999999999999 111.206 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 116.095 -0.502 . . . . 72.409999999999997 111.094 179.878 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 . . . . . 0 C--O 1.233 0.189 0 CA-C-O 120.937 0.399 . . . . 75.519999999999996 110.898 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.83 111.49 21.83 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 74.420000000000002 110.915 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 43.9 p90 -131.84 26.74 4.64 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.234 -0.439 . . . . 75.219999999999999 110.837 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.1 tpt180 -103.5 37.34 2.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 74.329999999999998 110.836 -179.907 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.6 ptt180 -114.7 -23.78 9.05 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.27 -0.423 . . . . 73.319999999999993 110.87 -179.907 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -90.25 -41.54 11.51 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.212 -0.449 . . . . 73.129999999999995 110.916 -179.865 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -84.42 -20.35 31.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.097 -0.501 . . . . 64.209999999999994 110.933 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -13.2 52.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.184 -0.462 . . . . 74.25 110.897 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 15.2 m -120.2 -30.82 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.15 -0.477 . . . . 73.109999999999999 111.19 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.58 -61.14 1.79 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.104 -0.498 . . . . 74.329999999999998 110.848 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -17.42 60.98 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.171 -0.468 . . . . 72.019999999999996 110.873 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -96.33 22.32 7.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.217 -0.447 . . . . 75.239999999999995 110.889 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.56 -23.9 53.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.138 -0.483 . . . . 75.349999999999994 110.833 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.86 -74.67 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.205 -0.452 . . . . 75.140000000000001 110.861 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.5 mp -84.63 -38.98 13.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.243 -0.435 . . . . 74.040000000000006 111.12 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.3 p . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.13 -0.486 . . . . 72.420000000000002 111.122 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 16.3 mt-10 . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.896 0.379 . . . . 70.420000000000002 110.892 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.85 31.69 0.5 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.114 -0.493 . . . . 71.510000000000005 110.92 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 49.7 p90 -98.97 19.6 14.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 74.010000000000005 110.85 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -99.22 43.39 1.06 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.113 -0.494 . . . . 75.099999999999994 110.882 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -119.15 -38.33 3.06 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.234 -0.439 . . . . 73.409999999999997 110.878 -179.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 13.4 p90 -92.66 -13.62 29.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.14 -0.482 . . . . 73.140000000000001 110.921 -179.798 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -82.46 -20.52 36.75 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.029 -0.532 . . . . 72.219999999999999 110.892 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.0 t -67.01 -13.56 62.03 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.252 -0.431 . . . . 75.540000000000006 110.879 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.1 m -118.13 -20.07 5.5 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.129 -0.487 . . . . 75.349999999999994 111.079 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -98.61 -57.0 2.29 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 75.019999999999996 110.894 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -19.33 64.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 71.329999999999998 110.817 -179.919 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -59.61 -20.05 53.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.134 -0.485 . . . . 73.329999999999998 110.883 -179.871 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 10.9 ttmt -56.31 -24.81 45.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.223 -0.444 . . . . 75.140000000000001 110.899 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.85 -72.97 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.221 -0.445 . . . . 64.340000000000003 110.846 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.4 mp -83.79 -40.18 15.59 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.18 -0.464 . . . . 74.510000000000005 111.151 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.145 -0.48 . . . . 62.329999999999998 111.157 179.916 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 . . . . . 0 C--O 1.231 0.083 0 CA-C-O 120.837 0.351 . . . . 74.530000000000001 110.915 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.2 132.11 41.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.197 -0.456 . . . . 72.349999999999994 110.927 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -131.84 27.03 4.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.26 -0.427 . . . . 74.329999999999998 110.887 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.3 mmt85 -92.63 49.01 1.42 Allowed 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 74.349999999999994 110.863 -179.915 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 mmt180 -104.96 -50.71 3.19 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.245 -0.434 . . . . 73.340000000000003 110.873 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -96.2 -42.16 8.33 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.161 -0.472 . . . . 73.310000000000002 110.964 -179.882 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -70.7 -27.84 64.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.05 -0.523 . . . . 74.140000000000001 110.948 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.9 t -61.81 -16.13 47.41 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.222 -0.445 . . . . 75.540000000000006 110.924 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 33.6 m -118.15 -26.91 2.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 116.078 -0.51 . . . . 74.310000000000002 111.163 179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.99 -59.61 2.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.174 -0.466 . . . . 75.400000000000006 110.848 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -72.6 -17.48 61.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.263 -0.426 . . . . 73.450000000000003 110.877 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.16 22.61 6.52 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.139 -0.482 . . . . 75.329999999999998 110.839 -179.87 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -95.91 -37.67 10.59 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.19 -0.459 . . . . 73.299999999999997 110.874 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.11 -30.1 64.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.235 -0.439 . . . . 74.150000000000006 110.874 179.889 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.5 tt -66.16 -25.26 35.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.357 0 CA-C-N 116.19 -0.459 . . . . 73.340000000000003 111.171 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.5 p . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 116.146 -0.479 . . . . 71.409999999999997 111.149 179.926 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 . . . . . 0 C--O 1.232 0.151 0 CA-C-O 120.903 0.382 . . . . 71.209999999999994 110.908 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -96.88 137.37 36.06 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.463 . . . . 64.040000000000006 110.864 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 32.0 p90 -141.88 30.81 1.63 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 74.510000000000005 110.849 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -95.84 57.76 1.86 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.141 -0.481 . . . . 74.040000000000006 110.891 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.91 -49.87 2.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.072 -0.513 . . . . 74.150000000000006 110.888 -179.917 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 -89.57 -35.04 16.12 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.14 -0.482 . . . . 73.219999999999999 110.921 -179.857 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -82.93 -20.24 35.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.155 -0.475 . . . . 62.030000000000001 110.942 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.24 -13.61 50.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.169 -0.469 . . . . 73.230000000000004 110.879 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.6 m -120.76 -30.25 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 116.147 -0.479 . . . . 72.5 111.08 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -86.75 -61.41 1.74 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.262 -0.426 . . . . 75.129999999999995 110.968 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -17.52 60.61 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.108 -0.496 . . . . 74.409999999999997 110.872 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.4 ttt180 -96.82 22.05 8.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.223 -0.444 . . . . 75.230000000000004 110.821 -179.858 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 tmtm? -92.14 -35.35 13.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.212 -0.449 . . . . 71.510000000000005 110.854 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.51 -29.99 62.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.303 -0.408 . . . . 75.510000000000005 110.84 179.902 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.35 -25.28 37.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.223 -0.444 . . . . 73.329999999999998 111.158 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.7 t . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.147 -0.479 . . . . 75.329999999999998 111.144 179.949 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 . . . . . 0 C--O 1.232 0.175 0 CA-C-O 120.885 0.374 . . . . 75.319999999999993 110.919 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.38 143.54 50.93 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.238 -0.437 . . . . 75.239999999999995 110.958 179.901 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 30.9 p90 -126.41 30.4 5.58 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.284 -0.416 . . . . 74.239999999999995 110.89 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 18.5 mmt85 -96.02 47.87 1.1 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 73.319999999999993 110.885 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.29 -50.39 3.16 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 74.310000000000002 110.836 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -99.02 -31.85 11.58 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.227 -0.442 . . . . 73.209999999999994 110.885 -179.82 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.8 -21.19 37.84 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.08 -0.509 . . . . 74.430000000000007 110.878 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -69.11 -9.18 51.46 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 71.209999999999994 110.866 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -121.14 -14.28 7.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.11 -0.495 . . . . 74.5 111.139 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.15 -57.22 2.27 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.196 -0.457 . . . . 74.439999999999998 110.893 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.65 -17.29 60.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.112 -0.495 . . . . 74.239999999999995 110.896 -179.918 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.06 -18.71 59.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 73.299999999999997 110.833 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.61 -25.66 39.84 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.186 -0.461 . . . . 73.209999999999994 110.879 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.77 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.21 -0.45 . . . . 74.239999999999995 110.88 179.885 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -80.63 -41.3 19.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.202 -0.454 . . . . 62.350000000000001 111.122 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.9 t . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.173 -0.467 . . . . 71.120000000000005 111.077 -179.968 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 27.1 mt-10 . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.846 0.355 . . . . 63.509999999999998 110.896 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -131.54 131.58 43.49 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.263 -0.426 . . . . 74.530000000000001 110.908 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -128.61 30.6 5.11 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.21 -0.45 . . . . 74.530000000000001 110.815 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 8.5 tpp180 -89.55 49.1 1.69 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.217 -0.447 . . . . 74.519999999999996 110.853 -179.863 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -113.07 -46.43 3.1 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.206 -0.452 . . . . 74.549999999999997 110.86 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -97.98 -31.77 11.99 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.215 -0.448 . . . . 75.019999999999996 110.994 -179.892 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.27 -21.57 39.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.04 -0.527 . . . . 74.239999999999995 110.901 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -68.9 -9.83 53.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.165 -0.47 . . . . 75.299999999999997 110.893 -179.913 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.0 m -121.04 -13.18 8.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 116.115 -0.493 . . . . 72.25 111.123 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.94 -56.74 2.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.13 -0.486 . . . . 75.239999999999995 110.929 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.5 -16.83 60.25 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.093 -0.503 . . . . 74.109999999999999 110.893 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -58.84 -20.41 50.45 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.118 -0.492 . . . . 75.439999999999998 110.86 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.2 mmtt -77.04 61.61 2.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.176 -0.466 . . . . 75.340000000000003 110.92 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.05 -54.6 0.07 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.239 -0.437 . . . . 74.200000000000003 110.89 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.3 mp -111.65 -31.13 2.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.184 -0.462 . . . . 73.430000000000007 111.135 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.191 -0.458 . . . . 71.420000000000002 111.158 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.945 0.402 . . . . 74.52 110.972 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.444 HD12 ' HE1' ' A' ' 11' ' ' PHE . 3.5 mm? -66.51 -22.64 66.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.109 -0.496 . . . . 74.12 110.941 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.0 p -55.13 -25.5 32.27 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.209 -0.45 . . . . 71.13 110.825 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.0 p -113.35 -21.97 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.283 0 CA-C-N 116.136 -0.484 . . . . 75.23 111.149 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.83 -25.8 44.13 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.191 -0.459 . . . . 72.02 110.906 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.444 ' HE1' HD12 ' A' ' 7' ' ' LEU . 2.6 m-85 -75.21 -6.69 51.02 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.133 -0.485 . . . . 73.43 110.862 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.16 -9.71 56.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.173 -0.467 . . . . 74.13 110.852 -179.847 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 ttpp -77.32 60.69 2.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 64.01 110.91 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.427 ' HB3' HD12 ' A' ' 15' ' ' ILE . 0.1 OUTLIER -158.68 -62.67 0.08 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.461 . . . . 73.14 110.837 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.427 HD12 ' HB3' ' A' ' 14' ' ' HIS . 3.5 mp -102.14 -33.09 3.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.455 . . . . 74.03 111.102 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.214 -0.448 . . . . 63.13 111.143 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.72 ' O ' HG22 ' A' ' 9' ' ' VAL . 20.0 p90 . . . . . 0 C--O 1.232 0.165 0 CA-C-O 120.976 0.417 . . . . 74.44 110.914 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.51 HD12 ' CD1' ' A' ' 11' ' ' PHE . 0.9 OUTLIER -82.86 -12.85 57.09 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.142 -0.481 . . . . 74.42 110.917 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -1.34 44.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.224 -0.444 . . . . 64.42 110.806 -179.873 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.72 HG22 ' O ' ' A' ' 6' ' ' TYR . 8.1 m -109.33 -17.27 8.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 54.5 111.159 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -100.26 -32.07 11.05 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.131 -0.486 . . . . 75.51 110.938 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.51 ' CD1' HD12 ' A' ' 7' ' ' LEU . 1.4 m-85 -64.55 -21.13 66.61 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.108 -0.496 . . . . 63.43 110.863 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -77.31 61.32 2.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.122 -0.49 . . . . 75.24 110.829 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.1 tttt -120.56 -55.63 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.214 -0.448 . . . . 75.13 110.887 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.9 m170 -63.23 -25.87 68.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.244 -0.435 . . . . 74.55 110.817 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.8 tt -66.0 -25.25 35.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.213 -0.449 . . . . 75.54 111.122 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.2 p . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.212 -0.449 . . . . 72.33 111.101 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.232 0.154 0 CA-C-O 120.879 0.371 . . . . 61.2 110.885 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.45 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -81.86 -17.56 46.89 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.176 -0.466 . . . . 70.31 110.915 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.7 -15.91 63.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.22 -0.446 . . . . 74.15 110.847 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 9.9 m -117.22 -24.49 3.42 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.191 -0.459 . . . . 65.45 111.148 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.56 -39.11 58.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.24 110.895 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -65.7 -14.35 61.08 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.447 . . . . 71.23 110.859 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 52.4 mtp180 -77.35 58.01 1.59 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 74.43 110.947 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -125.45 35.56 4.72 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.159 -0.473 . . . . 74.33 110.837 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -140.05 -57.11 0.55 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.306 -0.406 . . . . 70.02 110.876 179.867 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.462 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.0 mp -97.62 -36.25 5.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 72.13 111.158 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.183 -0.462 . . . . 74.33 111.197 179.919 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.8 p90 . . . . . 0 C--O 1.232 0.135 0 CA-C-O 120.866 0.365 . . . . 74.12 110.931 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 94.9 mt -72.99 -24.38 60.75 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.1 -0.5 . . . . 75.3 110.926 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.6 t -62.88 -17.63 61.86 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.17 -0.468 . . . . 61.14 110.864 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 2.8 p -118.47 -25.73 2.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.125 -0.489 . . . . 64.33 111.174 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -63.84 -27.61 69.28 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 74.44 110.878 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -86.43 -6.15 58.99 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 70.4 110.885 -179.86 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.5 49.21 1.71 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.094 -0.503 . . . . 75.43 110.853 -179.851 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -106.69 44.13 1.09 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.186 -0.461 . . . . 53.4 110.902 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.82 -47.37 0.74 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.272 -0.422 . . . . 74.3 110.831 179.891 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.9 mp -111.62 -33.53 2.26 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.231 -0.44 . . . . 62.33 111.118 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.7 t . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.142 -0.481 . . . . 73.23 111.158 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.932 0.396 . . . . 53.51 110.942 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -71.9 -15.97 62.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.097 -0.501 . . . . 73.33 110.966 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.4 t -69.29 -10.89 59.93 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.164 -0.471 . . . . 63.33 110.846 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 4.9 p -135.83 -40.27 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.149 -0.478 . . . . 75.44 111.1 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -54.46 -26.41 30.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.954 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -72.49 -30.81 64.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.148 -0.478 . . . . 50.3 110.909 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -77.33 59.48 1.83 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.114 -0.494 . . . . 75.42 110.849 -179.859 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -98.02 -72.43 0.65 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 74.33 110.86 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.1 p-80 -54.24 -46.6 72.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.283 -0.417 . . . . 75.42 110.866 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -58.72 -20.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.195 -0.457 . . . . 73.13 111.076 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 63.35 111.22 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.926 0.393 . . . . 54.42 110.94 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.459 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -77.78 -20.5 53.21 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.116 -0.493 . . . . 63.12 110.936 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.47 -21.62 66.66 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.194 -0.457 . . . . 72.22 110.89 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.3 m -112.72 -11.61 11.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.131 -0.486 . . . . 52.4 111.09 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.23 -23.77 19.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.24 -0.436 . . . . 75.25 110.879 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -88.36 7.91 30.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.11 -0.495 . . . . 73.51 110.874 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.3 ptt180 -92.24 26.16 2.65 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 64.25 110.832 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.3 -44.71 4.67 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 75.41 110.939 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -69.69 -26.16 64.22 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.179 -0.464 . . . . 75.15 110.869 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 10.3 tt -72.18 -25.63 23.78 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 71.3 111.121 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.8 p . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 116.108 -0.496 . . . . 74.54 111.142 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.71 ' O ' HG22 ' A' ' 9' ' ' VAL . 22.9 p90 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.921 0.391 . . . . 73.31 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.684 HD12 ' CD2' ' A' ' 11' ' ' PHE . 0.2 OUTLIER -86.53 -14.9 41.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.135 -0.484 . . . . 63.15 110.884 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.25 -2.44 45.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 54.23 110.873 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.71 HG22 ' O ' ' A' ' 6' ' ' TYR . 7.6 m -98.81 -21.4 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.21 111.114 179.889 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.16 -43.65 8.0 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.239 -0.437 . . . . 71.54 110.906 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.684 ' CD2' HD12 ' A' ' 7' ' ' LEU . 10.6 m-85 -62.75 -18.13 62.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.113 -0.494 . . . . 74.41 110.86 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 -78.61 59.39 2.46 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 73.33 110.887 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.03 -49.57 2.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.145 -0.48 . . . . 73.11 110.871 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 65.8 m-70 -73.5 -25.24 60.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 70.44 110.914 179.86 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.5 tt -67.45 -25.27 32.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.217 -0.447 . . . . 55.04 111.141 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.4 p . . . . . 0 C--N 1.33 -0.267 0 CA-C-N 116.184 -0.462 . . . . 65.3 111.18 179.98 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.721 ' O ' HG22 ' A' ' 9' ' ' VAL . 2.2 m-85 . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.92 0.39 . . . . 75.31 110.918 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -61.0 -17.27 51.21 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.085 -0.507 . . . . 64.32 110.984 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.16 -20.35 64.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.132 -0.486 . . . . 40.33 110.857 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.721 HG22 ' O ' ' A' ' 6' ' ' TYR . 5.6 m -104.88 -13.99 8.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.182 -0.463 . . . . 74.33 111.129 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -93.74 -34.44 13.22 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.219 -0.446 . . . . 73.32 110.922 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -71.95 -12.47 61.26 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.102 -0.499 . . . . 74.44 110.85 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 60.5 mtm180 -77.49 57.78 1.61 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.1 110.882 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.17 -38.87 1.76 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 72.13 110.967 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -83.45 -23.09 32.4 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 73.54 110.873 179.844 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.36 -26.86 41.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 74.14 111.122 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.6 t . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 70.42 111.133 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 19.1 p90 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.957 0.408 . . . . 72.21 110.928 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 mt -83.49 -18.31 38.96 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.085 -0.507 . . . . 65.23 110.95 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.7 m -64.55 -14.84 59.49 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.185 -0.461 . . . . 73.32 110.888 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 10.9 m -116.79 -24.8 3.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.478 . . . . 71.12 111.095 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -92.72 -57.38 2.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.185 -0.461 . . . . 72.11 110.831 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.87 -18.05 63.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.188 -0.46 . . . . 75.41 110.844 -179.857 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -94.5 21.33 7.31 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.159 -0.473 . . . . 74.0 110.878 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tptm -97.06 -49.75 4.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.148 -0.478 . . . . 64.42 110.898 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.0 m170 -56.12 -27.25 53.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.257 -0.428 . . . . 61.43 110.858 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -67.81 -27.89 39.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.154 -0.476 . . . . 63.22 111.06 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.225 -0.443 . . . . 74.52 111.146 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.233 0.187 0 CA-C-O 120.872 0.368 . . . . 70.04 110.861 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.6 mm? -82.6 -18.54 40.89 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.195 -0.457 . . . . 70.35 110.889 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.49 -14.49 62.9 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.178 -0.464 . . . . 74.1 110.879 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -118.6 -27.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 74.34 111.145 179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -38.1 73.72 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.175 -0.466 . . . . 74.02 110.882 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -77.38 -4.31 44.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.156 -0.475 . . . . 72.34 110.853 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 26.35 2.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.205 -0.452 . . . . 72.35 110.902 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 ptmm? -81.3 -23.06 38.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.182 -0.463 . . . . 73.33 110.974 179.901 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.87 -62.28 1.73 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 53.32 110.839 179.864 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.4 mp -100.46 -34.59 4.13 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 74.12 111.068 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.236 -0.438 . . . . 74.21 111.121 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 32.5 p90 . . . . . 0 C--O 1.231 0.104 0 CA-C-O 120.953 0.406 . . . . 71.01 110.984 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -82.17 -15.25 53.89 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.054 -0.521 . . . . 72.04 110.886 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.38 -13.91 60.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.172 -0.467 . . . . 71.14 110.881 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -117.34 -23.31 3.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 73.4 111.116 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -43.44 29.47 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.144 -0.48 . . . . 75.13 110.918 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.9 m-85 -65.82 -13.91 60.4 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 64.42 110.842 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -78.31 56.32 1.7 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.204 -0.453 . . . . 72.34 110.813 -179.902 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -116.53 49.46 1.15 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 52.11 110.973 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -165.97 -39.53 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 74.44 110.884 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mt -87.29 -38.89 12.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.194 -0.457 . . . . 70.42 111.161 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 72.0 111.127 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.982 0.42 . . . . 72.13 111.037 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -84.75 -14.08 49.32 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 74.22 110.924 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -74.03 -11.26 60.27 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 71.43 110.825 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.0 m -119.98 -27.5 2.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.139 -0.482 . . . . 74.21 111.111 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -37.69 64.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.18 -0.464 . . . . 71.14 110.926 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.1 -16.54 60.29 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.489 . . . . 73.22 110.914 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.37 59.09 1.78 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.135 -0.484 . . . . 74.33 110.858 -179.894 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.3 -37.32 2.4 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.196 -0.456 . . . . 74.24 110.919 179.918 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.26 -25.84 27.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.252 -0.431 . . . . 74.33 110.853 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.6 tt -61.81 -23.16 30.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.209 -0.45 . . . . 52.13 111.129 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 11.6 t . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.143 -0.48 . . . . 71.15 111.108 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.467 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.7 p90 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.957 0.408 . . . . 71.43 110.954 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.9 mt -76.1 -20.81 57.34 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.091 -0.504 . . . . 71.33 110.883 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.3 m -61.37 -24.98 66.86 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.213 -0.449 . . . . 75.11 110.809 -179.867 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.467 HG22 ' O ' ' A' ' 6' ' ' TYR . 6.9 m -102.97 -16.6 7.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.157 -0.474 . . . . 73.23 111.125 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.94 -30.14 35.33 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 74.4 110.924 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -73.97 -7.58 52.9 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.07 -0.514 . . . . 62.11 110.847 -179.88 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 13.0 ptm180 -61.15 -17.28 52.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.126 -0.488 . . . . 74.43 110.866 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -51.49 -30.35 19.7 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 75.53 110.861 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.85 -38.42 86.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.23 -0.441 . . . . 54.45 110.875 179.882 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.1 mm -82.99 -37.99 14.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.215 -0.448 . . . . 71.43 111.135 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 C--N 1.331 -0.231 0 CA-C-N 116.212 -0.449 . . . . 52.4 111.127 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.982 0.42 . . . . 74.25 110.936 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.445 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -72.48 -23.9 61.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.099 -0.501 . . . . 64.41 110.94 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.99 -15.56 63.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.216 -0.447 . . . . 64.3 110.871 -179.876 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.6 m -117.97 -26.33 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.286 0 CA-C-N 116.135 -0.484 . . . . 62.41 111.122 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -73.7 -34.26 64.77 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 73.45 110.89 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.5 m-85 -79.51 -1.49 37.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.214 -0.448 . . . . 70.4 110.901 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.65 37.39 0.96 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.147 -0.479 . . . . 64.13 110.903 -179.907 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 44.44 1.17 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 74.45 110.887 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -140.75 -63.96 0.47 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.283 -0.417 . . . . 72.22 110.885 179.867 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mp -91.79 -38.71 10.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.186 -0.461 . . . . 53.13 111.206 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 116.095 -0.502 . . . . 70.45 111.094 179.878 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.957 0.408 . . . . 71.52 110.916 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.3 mm? -84.42 -20.35 31.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.097 -0.501 . . . . 64.21 110.933 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -13.2 52.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.184 -0.462 . . . . 74.25 110.897 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 15.2 m -120.2 -30.82 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.15 -0.477 . . . . 71.25 111.19 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.58 -61.14 1.79 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.104 -0.498 . . . . 73.35 110.848 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -17.42 60.98 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.171 -0.468 . . . . 72.02 110.873 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -96.33 22.32 7.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.217 -0.447 . . . . 70.25 110.889 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.56 -23.9 53.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.138 -0.483 . . . . 71.4 110.833 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.86 -74.67 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.205 -0.452 . . . . 75.14 110.861 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.5 mp -84.63 -38.98 13.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.243 -0.435 . . . . 74.04 111.12 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.3 p . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.13 -0.486 . . . . 72.42 111.122 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.585 ' CZ ' HD13 ' A' ' 7' ' ' LEU . 13.4 p90 . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.919 0.39 . . . . 72.53 110.921 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.585 HD13 ' CZ ' ' A' ' 6' ' ' TYR . 0.4 OUTLIER -82.46 -20.52 36.75 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.029 -0.532 . . . . 44.52 110.892 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.0 t -67.01 -13.56 62.03 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.252 -0.431 . . . . 53.44 110.879 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.1 m -118.13 -20.07 5.5 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.129 -0.487 . . . . 75.35 111.079 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -98.61 -57.0 2.29 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 73.13 110.894 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' ' HG ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -63.52 -19.33 64.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 71.33 110.817 -179.919 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -59.61 -20.05 53.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.134 -0.485 . . . . 73.33 110.883 -179.871 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 10.9 ttmt -56.31 -24.81 45.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.223 -0.444 . . . . 75.14 110.899 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.85 -72.97 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.221 -0.445 . . . . 64.34 110.846 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.4 mp -83.79 -40.18 15.59 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.18 -0.464 . . . . 72.11 111.151 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.145 -0.48 . . . . 62.33 111.157 179.916 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' TYR . . . . . 0.412 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.4 m-85 . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.942 0.401 . . . . 73.31 110.964 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.1 mm? -70.7 -27.84 64.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.05 -0.523 . . . . 60.22 110.948 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.9 t -61.81 -16.13 47.41 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.222 -0.445 . . . . 75.54 110.924 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' VAL . . . . . 0.412 HG22 ' O ' ' A' ' 6' ' ' TYR . 33.6 m -118.15 -26.91 2.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 116.078 -0.51 . . . . 43.4 111.163 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.99 -59.61 2.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.174 -0.466 . . . . 75.2 110.848 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -72.6 -17.48 61.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.263 -0.426 . . . . 72.12 110.877 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.16 22.61 6.52 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.139 -0.482 . . . . 75.33 110.839 -179.87 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -95.91 -37.67 10.59 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.19 -0.459 . . . . 73.3 110.874 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.438 ' O ' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -72.11 -30.1 64.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.235 -0.439 . . . . 74.15 110.874 179.889 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.5 tt -66.16 -25.26 35.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.357 0 CA-C-N 116.19 -0.459 . . . . 73.34 111.171 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.438 HG23 ' O ' ' A' ' 14' ' ' HIS . 13.5 p . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 116.146 -0.479 . . . . 71.41 111.149 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.897 0.379 . . . . 72.43 110.921 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.444 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -82.93 -20.24 35.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.155 -0.475 . . . . 62.03 110.942 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.24 -13.61 50.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.169 -0.469 . . . . 73.23 110.879 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.6 m -120.76 -30.25 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 116.147 -0.479 . . . . 54.41 111.08 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -86.75 -61.41 1.74 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.262 -0.426 . . . . 75.13 110.968 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -17.52 60.61 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.108 -0.496 . . . . 74.41 110.872 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 15' ' ' ILE . 1.4 ttt180 -96.82 22.05 8.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.223 -0.444 . . . . 61.51 110.821 -179.858 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 tmtm? -92.14 -35.35 13.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.212 -0.449 . . . . 71.51 110.854 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.51 -29.99 62.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.303 -0.408 . . . . 75.51 110.84 179.902 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ILE . . . . . 0.554 HG21 ' HG2' ' A' ' 12' ' ' ARG . 14.9 tt -64.35 -25.28 37.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.223 -0.444 . . . . 71.34 111.158 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.426 HG22 HG23 ' A' ' 15' ' ' ILE . 7.7 t . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.147 -0.479 . . . . 75.33 111.144 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.9 0.381 . . . . 71.25 110.885 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.8 -21.19 37.84 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.08 -0.509 . . . . 74.43 110.878 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -69.11 -9.18 51.46 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 71.21 110.866 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -121.14 -14.28 7.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.11 -0.495 . . . . 73.3 111.139 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.15 -57.22 2.27 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.196 -0.457 . . . . 74.21 110.893 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.65 -17.29 60.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.112 -0.495 . . . . 71.25 110.896 -179.918 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ARG . . . . . 0.679 ' HD2' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -61.06 -18.71 59.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 65.32 110.833 -179.839 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.61 -25.66 39.84 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.186 -0.461 . . . . 73.21 110.879 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.77 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.21 -0.45 . . . . 74.24 110.88 179.885 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -80.63 -41.3 19.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.202 -0.454 . . . . 62.35 111.122 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.679 HG23 ' HD2' ' A' ' 12' ' ' ARG . 1.9 t . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.173 -0.467 . . . . 71.12 111.077 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.967 0.413 . . . . 75.02 110.994 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.401 ' N ' HD22 ' A' ' 7' ' ' LEU . 3.5 mm? -81.27 -21.57 39.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.04 -0.527 . . . . 74.24 110.901 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -68.9 -9.83 53.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.165 -0.47 . . . . 75.3 110.893 -179.913 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.0 m -121.04 -13.18 8.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 116.115 -0.493 . . . . 71.35 111.123 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.94 -56.74 2.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.13 -0.486 . . . . 61.44 110.929 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.5 -16.83 60.25 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.093 -0.503 . . . . 63.51 110.893 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -58.84 -20.41 50.45 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.118 -0.492 . . . . 75.11 110.86 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.2 mmtt -77.04 61.61 2.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.176 -0.466 . . . . 75.34 110.92 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.05 -54.6 0.07 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.239 -0.437 . . . . 74.2 110.89 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.3 mp -111.65 -31.13 2.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.184 -0.462 . . . . 73.43 111.135 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.191 -0.458 . . . . 71.42 111.158 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.8 mp0 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.885 0.374 . . . . 74.25 110.938 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -162.64 118.67 1.89 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.465 . . . . 72.23 110.907 179.921 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.8 p90 -137.83 29.79 2.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.175 -0.466 . . . . 74.23 110.852 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.29 35.55 2.53 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.135 -0.484 . . . . 63.14 110.909 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.64 -24.83 8.09 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.179 -0.464 . . . . 73.44 110.859 -179.881 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -82.55 -49.74 9.55 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.177 -0.465 . . . . 74.52 110.972 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.444 HD12 ' HE1' ' A' ' 11' ' ' PHE . 3.5 mm? -66.51 -22.64 66.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.109 -0.496 . . . . 74.12 110.941 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.0 p -55.13 -25.5 32.27 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.209 -0.45 . . . . 71.13 110.825 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.0 p -113.35 -21.97 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.283 0 CA-C-N 116.136 -0.484 . . . . 75.23 111.149 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.83 -25.8 44.13 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.191 -0.459 . . . . 72.02 110.906 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.444 ' HE1' HD12 ' A' ' 7' ' ' LEU . 2.6 m-85 -75.21 -6.69 51.02 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.133 -0.485 . . . . 73.43 110.862 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.16 -9.71 56.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.173 -0.467 . . . . 74.13 110.852 -179.847 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 ttpp -77.32 60.69 2.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 64.01 110.91 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.427 ' HB3' HD12 ' A' ' 15' ' ' ILE . 0.1 OUTLIER -158.68 -62.67 0.08 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.461 . . . . 73.14 110.837 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.427 HD12 ' HB3' ' A' ' 14' ' ' HIS . 3.5 mp -102.14 -33.09 3.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.455 . . . . 74.03 111.102 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.214 -0.448 . . . . 63.13 111.143 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.892 0.377 . . . . 73.11 110.958 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -151.33 30.42 0.61 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.088 -0.506 . . . . 73.42 110.831 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 49.3 p90 -105.59 18.56 22.0 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.293 -0.412 . . . . 63.44 110.845 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 19.9 mmm180 -98.94 40.11 1.23 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.179 -0.464 . . . . 74.31 110.884 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.26 -37.78 3.72 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.201 -0.454 . . . . 74.33 110.839 -179.876 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.72 ' O ' HG22 ' A' ' 9' ' ' VAL . 20.0 p90 -88.03 -4.65 58.77 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.162 -0.472 . . . . 74.44 110.914 -179.815 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.51 HD12 ' CD1' ' A' ' 11' ' ' PHE . 0.9 OUTLIER -82.86 -12.85 57.09 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.142 -0.481 . . . . 74.42 110.917 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -1.34 44.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.224 -0.444 . . . . 64.42 110.806 -179.873 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.72 HG22 ' O ' ' A' ' 6' ' ' TYR . 8.1 m -109.33 -17.27 8.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 54.5 111.159 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -100.26 -32.07 11.05 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.131 -0.486 . . . . 75.51 110.938 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.51 ' CD1' HD12 ' A' ' 7' ' ' LEU . 1.4 m-85 -64.55 -21.13 66.61 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.108 -0.496 . . . . 63.43 110.863 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -77.31 61.32 2.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.122 -0.49 . . . . 75.24 110.829 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.1 tttt -120.56 -55.63 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.214 -0.448 . . . . 75.13 110.887 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.9 m170 -63.23 -25.87 68.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.244 -0.435 . . . . 74.55 110.817 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.8 tt -66.0 -25.25 35.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.213 -0.449 . . . . 75.54 111.122 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.2 p . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.212 -0.449 . . . . 72.33 111.101 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.955 0.407 . . . . 73.21 110.822 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -75.67 134.4 40.59 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.124 -0.489 . . . . 71.54 110.902 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.62 -168.2 2.15 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.29 -0.413 . . . . 73.11 110.904 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 63.42 38.61 9.9 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.15 -0.477 . . . . 74.15 110.942 -179.841 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.4 mmt180 -107.23 -47.32 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.168 -0.469 . . . . 75.32 110.852 -179.867 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -94.64 -33.32 13.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.215 -0.448 . . . . 61.2 110.885 -179.82 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.45 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -81.86 -17.56 46.89 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.176 -0.466 . . . . 70.31 110.915 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.7 -15.91 63.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.22 -0.446 . . . . 74.15 110.847 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 9.9 m -117.22 -24.49 3.42 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.191 -0.459 . . . . 65.45 111.148 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.56 -39.11 58.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.24 110.895 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -65.7 -14.35 61.08 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.447 . . . . 71.23 110.859 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 52.4 mtp180 -77.35 58.01 1.59 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 74.43 110.947 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -125.45 35.56 4.72 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.159 -0.473 . . . . 74.33 110.837 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -140.05 -57.11 0.55 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.306 -0.406 . . . . 70.02 110.876 179.867 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.462 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.0 mp -97.62 -36.25 5.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 72.13 111.158 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.183 -0.462 . . . . 74.33 111.197 179.919 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.992 0.425 . . . . 73.31 110.821 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.6 ptpt -124.28 147.98 47.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.113 -0.494 . . . . 74.23 110.935 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 45.6 p90 -154.4 23.33 0.47 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.282 -0.417 . . . . 75.24 110.877 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.6 mmt85 -98.65 54.81 1.05 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.14 -0.482 . . . . 70.44 110.897 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.96 -42.35 1.57 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 70.23 110.935 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -86.45 -26.81 24.48 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.161 -0.472 . . . . 74.12 110.931 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 94.9 mt -72.99 -24.38 60.75 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.1 -0.5 . . . . 75.3 110.926 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.6 t -62.88 -17.63 61.86 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.17 -0.468 . . . . 61.14 110.864 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 2.8 p -118.47 -25.73 2.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.125 -0.489 . . . . 64.33 111.174 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -63.84 -27.61 69.28 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 74.44 110.878 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -86.43 -6.15 58.99 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 70.4 110.885 -179.86 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.5 49.21 1.71 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.094 -0.503 . . . . 75.43 110.853 -179.851 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -106.69 44.13 1.09 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.186 -0.461 . . . . 53.4 110.902 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.82 -47.37 0.74 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.272 -0.422 . . . . 74.3 110.831 179.891 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.9 mp -111.62 -33.53 2.26 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.231 -0.44 . . . . 62.33 111.118 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.7 t . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.142 -0.481 . . . . 73.23 111.158 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.232 0.149 0 CA-C-O 120.902 0.382 . . . . 61.13 110.871 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -110.86 96.99 6.5 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.158 -0.474 . . . . 71.31 110.917 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 13.2 p90 -116.57 -166.16 1.13 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.202 -0.454 . . . . 62.54 110.843 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.92 12.89 9.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.125 -0.489 . . . . 72.22 110.892 -179.857 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.52 -11.4 14.8 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.469 . . . . 75.1 110.893 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -103.43 -46.89 4.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 53.51 110.942 -179.831 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -71.9 -15.97 62.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.097 -0.501 . . . . 73.33 110.966 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.4 t -69.29 -10.89 59.93 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.164 -0.471 . . . . 63.33 110.846 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 4.9 p -135.83 -40.27 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.149 -0.478 . . . . 75.44 111.1 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -54.46 -26.41 30.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.954 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -72.49 -30.81 64.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.148 -0.478 . . . . 50.3 110.909 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -77.33 59.48 1.83 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.114 -0.494 . . . . 75.42 110.849 -179.859 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -98.02 -72.43 0.65 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 74.33 110.86 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.1 p-80 -54.24 -46.6 72.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.283 -0.417 . . . . 75.42 110.866 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -58.72 -20.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.195 -0.457 . . . . 73.13 111.076 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 63.35 111.22 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 . . . . . 0 CA--C 1.527 0.061 0 CA-C-O 120.929 0.395 . . . . 73.31 110.884 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.3 tttt -111.37 148.29 33.33 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.122 -0.49 . . . . 54.32 110.871 179.922 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -137.26 28.49 2.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.134 -0.484 . . . . 73.41 110.857 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 12.2 mmt-85 -95.13 54.67 1.7 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.231 -0.441 . . . . 43.04 110.896 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.73 -48.52 3.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.265 -0.425 . . . . 65.01 110.88 -179.883 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -97.81 -37.88 9.68 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.23 -0.441 . . . . 54.42 110.94 -179.896 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.459 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -77.78 -20.5 53.21 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.116 -0.493 . . . . 63.12 110.936 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.47 -21.62 66.66 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.194 -0.457 . . . . 72.22 110.89 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.3 m -112.72 -11.61 11.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.131 -0.486 . . . . 52.4 111.09 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.23 -23.77 19.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.24 -0.436 . . . . 75.25 110.879 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -88.36 7.91 30.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.11 -0.495 . . . . 73.51 110.874 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.3 ptt180 -92.24 26.16 2.65 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 64.25 110.832 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.3 -44.71 4.67 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 75.41 110.939 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -69.69 -26.16 64.22 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.179 -0.464 . . . . 75.15 110.869 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 10.3 tt -72.18 -25.63 23.78 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 71.3 111.121 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.8 p . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 116.108 -0.496 . . . . 74.54 111.142 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.99 0.424 . . . . 73.02 110.82 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -88.98 -29.53 19.44 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.127 -0.488 . . . . 72.23 110.918 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 50.84 -168.54 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.231 -0.441 . . . . 74.54 110.862 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 50.82 37.52 17.31 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.136 -0.484 . . . . 75.4 110.805 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.03 -38.8 1.8 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.279 -0.419 . . . . 75.21 110.939 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.71 ' O ' HG22 ' A' ' 9' ' ' VAL . 22.9 p90 -109.17 -12.03 14.85 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.183 -0.462 . . . . 73.31 110.89 -179.858 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.684 HD12 ' CD2' ' A' ' 11' ' ' PHE . 0.2 OUTLIER -86.53 -14.9 41.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.135 -0.484 . . . . 63.15 110.884 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.25 -2.44 45.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 54.23 110.873 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.71 HG22 ' O ' ' A' ' 6' ' ' TYR . 7.6 m -98.81 -21.4 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.21 111.114 179.889 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.16 -43.65 8.0 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.239 -0.437 . . . . 71.54 110.906 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.684 ' CD2' HD12 ' A' ' 7' ' ' LEU . 10.6 m-85 -62.75 -18.13 62.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.113 -0.494 . . . . 74.41 110.86 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 -78.61 59.39 2.46 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 73.33 110.887 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.03 -49.57 2.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.145 -0.48 . . . . 73.11 110.871 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 65.8 m-70 -73.5 -25.24 60.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 70.44 110.914 179.86 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.5 tt -67.45 -25.27 32.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.217 -0.447 . . . . 55.04 111.141 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.4 p . . . . . 0 C--N 1.33 -0.267 0 CA-C-N 116.184 -0.462 . . . . 65.3 111.18 179.98 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.897 0.38 . . . . 74.44 110.923 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtm? -110.9 124.9 52.99 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.181 -0.463 . . . . 74.2 110.909 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 27.8 m-85 -83.65 -160.56 0.44 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.177 -0.465 . . . . 64.31 110.9 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 26.8 mmt180 66.78 13.73 9.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 71.23 110.901 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.8 ptp180 -126.57 -37.26 2.19 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.2 -0.454 . . . . 74.22 110.866 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.721 ' O ' HG22 ' A' ' 9' ' ' VAL . 2.2 m-85 -79.26 -46.37 17.91 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.22 -0.446 . . . . 75.31 110.918 -179.836 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -61.0 -17.27 51.21 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.085 -0.507 . . . . 64.32 110.984 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.16 -20.35 64.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.132 -0.486 . . . . 40.33 110.857 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.721 HG22 ' O ' ' A' ' 6' ' ' TYR . 5.6 m -104.88 -13.99 8.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.182 -0.463 . . . . 74.33 111.129 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -93.74 -34.44 13.22 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.219 -0.446 . . . . 73.32 110.922 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -71.95 -12.47 61.26 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.102 -0.499 . . . . 74.44 110.85 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 60.5 mtm180 -77.49 57.78 1.61 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.1 110.882 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.17 -38.87 1.76 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 72.13 110.967 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -83.45 -23.09 32.4 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 73.54 110.873 179.844 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.36 -26.86 41.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 74.14 111.122 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.6 t . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 70.42 111.133 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.906 0.384 . . . . 74.34 110.908 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -156.58 127.25 6.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 75.12 110.958 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 24.3 p90 -127.95 19.83 6.52 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.247 -0.433 . . . . 63.23 110.861 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -98.08 57.73 1.29 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.124 -0.489 . . . . 65.2 110.858 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -127.95 -40.74 1.67 Allowed 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.178 -0.465 . . . . 74.14 110.921 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 19.1 p90 -91.97 -22.04 20.22 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.159 -0.473 . . . . 72.21 110.928 -179.869 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 mt -83.49 -18.31 38.96 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.085 -0.507 . . . . 65.23 110.95 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.7 m -64.55 -14.84 59.49 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.185 -0.461 . . . . 73.32 110.888 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 10.9 m -116.79 -24.8 3.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.478 . . . . 71.12 111.095 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -92.72 -57.38 2.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.185 -0.461 . . . . 72.11 110.831 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.87 -18.05 63.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.188 -0.46 . . . . 75.41 110.844 -179.857 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -94.5 21.33 7.31 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.159 -0.473 . . . . 74.0 110.878 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tptm -97.06 -49.75 4.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.148 -0.478 . . . . 64.42 110.898 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.0 m170 -56.12 -27.25 53.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.257 -0.428 . . . . 61.43 110.858 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -67.81 -27.89 39.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.154 -0.476 . . . . 63.22 111.06 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.225 -0.443 . . . . 74.52 111.146 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 . . . . . 0 C--O 1.231 0.086 0 CA-C-O 120.945 0.403 . . . . 63.03 110.87 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -108.87 130.66 55.42 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.108 -0.497 . . . . 54.12 110.924 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 15.1 p90 -61.9 -165.53 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.246 -0.434 . . . . 73.21 110.857 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.7 tpt180 69.91 29.26 4.02 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.126 -0.488 . . . . 70.43 110.811 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.59 -18.32 13.21 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.208 -0.451 . . . . 63.21 110.886 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -120.21 -32.68 4.09 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.165 -0.471 . . . . 70.04 110.861 -179.837 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.6 mm? -82.6 -18.54 40.89 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.195 -0.457 . . . . 70.35 110.889 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.49 -14.49 62.9 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.178 -0.464 . . . . 74.1 110.879 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -118.6 -27.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 74.34 111.145 179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -38.1 73.72 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.175 -0.466 . . . . 74.02 110.882 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -77.38 -4.31 44.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.156 -0.475 . . . . 72.34 110.853 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 26.35 2.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.205 -0.452 . . . . 72.35 110.902 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 ptmm? -81.3 -23.06 38.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.182 -0.463 . . . . 73.33 110.974 179.901 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.87 -62.28 1.73 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 53.32 110.839 179.864 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.4 mp -100.46 -34.59 4.13 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 74.12 111.068 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.236 -0.438 . . . . 74.21 111.121 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.4 tp10 . . . . . 0 C--O 1.232 0.174 0 CA-C-O 120.887 0.375 . . . . 75.04 110.851 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.8 ptpp? -51.85 -47.64 64.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.211 -0.449 . . . . 72.33 110.895 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 50.66 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 64.22 110.844 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.3 mtm-85 62.46 56.78 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.174 -0.466 . . . . 73.53 110.848 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.2 mmt-85 -119.17 -60.7 1.72 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.191 -0.459 . . . . 73.43 110.883 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 32.5 p90 -72.75 -8.23 54.42 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.234 -0.439 . . . . 71.01 110.984 -179.897 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -82.17 -15.25 53.89 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.054 -0.521 . . . . 72.04 110.886 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.38 -13.91 60.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.172 -0.467 . . . . 71.14 110.881 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -117.34 -23.31 3.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 73.4 111.116 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -43.44 29.47 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.144 -0.48 . . . . 75.13 110.918 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.9 m-85 -65.82 -13.91 60.4 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 64.42 110.842 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -78.31 56.32 1.7 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.204 -0.453 . . . . 72.34 110.813 -179.902 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -116.53 49.46 1.15 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 52.11 110.973 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -165.97 -39.53 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 74.44 110.884 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mt -87.29 -38.89 12.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.194 -0.457 . . . . 70.42 111.161 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 72.0 111.127 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.869 0.366 . . . . 63.15 110.838 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 mttt -148.71 -164.83 2.12 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.168 -0.469 . . . . 71.02 110.913 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -79.57 169.64 17.72 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.227 -0.442 . . . . 74.25 110.846 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.1 mmt85 -89.21 13.06 14.2 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.081 -0.509 . . . . 75.11 110.881 -179.873 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 4.2 ptp180 -66.43 -21.46 66.21 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.154 -0.476 . . . . 75.25 110.852 -179.906 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.64 -21.76 16.28 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.248 -0.433 . . . . 72.13 111.037 -179.91 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -84.75 -14.08 49.32 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 74.22 110.924 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -74.03 -11.26 60.27 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 71.43 110.825 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.0 m -119.98 -27.5 2.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.139 -0.482 . . . . 74.21 111.111 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -37.69 64.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.18 -0.464 . . . . 71.14 110.926 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.1 -16.54 60.29 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.489 . . . . 73.22 110.914 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.37 59.09 1.78 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.135 -0.484 . . . . 74.33 110.858 -179.894 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.3 -37.32 2.4 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.196 -0.456 . . . . 74.24 110.919 179.918 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.26 -25.84 27.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.252 -0.431 . . . . 74.33 110.853 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.6 tt -61.81 -23.16 30.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.209 -0.45 . . . . 52.13 111.129 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 11.6 t . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.143 -0.48 . . . . 71.15 111.108 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.89 0.376 . . . . 72.43 110.908 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.05 -37.92 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.166 -0.47 . . . . 74.33 110.927 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 17.7 m-85 51.21 -163.27 0.06 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.24 -0.437 . . . . 71.14 110.887 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.1 mmt-85 63.67 16.34 9.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.125 -0.488 . . . . 72.53 110.841 -179.885 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.25 -41.47 0.65 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.208 -0.451 . . . . 75.4 110.892 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.467 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.7 p90 -84.7 -20.61 30.91 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.145 -0.479 . . . . 71.43 110.954 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.9 mt -76.1 -20.81 57.34 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.091 -0.504 . . . . 71.33 110.883 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.3 m -61.37 -24.98 66.86 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.213 -0.449 . . . . 75.11 110.809 -179.867 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.467 HG22 ' O ' ' A' ' 6' ' ' TYR . 6.9 m -102.97 -16.6 7.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.157 -0.474 . . . . 73.23 111.125 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.94 -30.14 35.33 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 74.4 110.924 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -73.97 -7.58 52.9 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.07 -0.514 . . . . 62.11 110.847 -179.88 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 13.0 ptm180 -61.15 -17.28 52.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.126 -0.488 . . . . 74.43 110.866 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -51.49 -30.35 19.7 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 75.53 110.861 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.85 -38.42 86.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.23 -0.441 . . . . 54.45 110.875 179.882 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.1 mm -82.99 -37.99 14.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.215 -0.448 . . . . 71.43 111.135 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 C--N 1.331 -0.231 0 CA-C-N 116.212 -0.449 . . . . 52.4 111.127 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 92.6 mt-10 . . . . . 0 C--O 1.232 0.173 0 CA-C-O 120.894 0.378 . . . . 64.32 110.894 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.0 ptpp? -164.8 -40.56 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.183 -0.462 . . . . 65.21 110.948 179.913 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 63.23 -164.51 0.25 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.242 -0.435 . . . . 74.02 110.843 179.894 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 6.0 mpt_? 65.0 21.12 12.26 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.155 -0.475 . . . . 63.02 110.912 -179.867 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.1 mmt-85 -131.64 -40.21 1.1 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.172 -0.467 . . . . 70.32 110.805 -179.825 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.64 -32.39 11.44 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.264 -0.426 . . . . 74.25 110.936 -179.811 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.445 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -72.48 -23.9 61.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.099 -0.501 . . . . 64.41 110.94 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.99 -15.56 63.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.216 -0.447 . . . . 64.3 110.871 -179.876 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.6 m -117.97 -26.33 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.286 0 CA-C-N 116.135 -0.484 . . . . 62.41 111.122 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -73.7 -34.26 64.77 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 73.45 110.89 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.5 m-85 -79.51 -1.49 37.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.214 -0.448 . . . . 70.4 110.901 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.65 37.39 0.96 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.147 -0.479 . . . . 64.13 110.903 -179.907 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 44.44 1.17 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 74.45 110.887 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -140.75 -63.96 0.47 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.283 -0.417 . . . . 72.22 110.885 179.867 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mp -91.79 -38.71 10.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.186 -0.461 . . . . 53.13 111.206 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 116.095 -0.502 . . . . 70.45 111.094 179.878 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 . . . . . 0 C--O 1.233 0.189 0 CA-C-O 120.937 0.399 . . . . 75.52 110.898 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.83 111.49 21.83 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 73.52 110.915 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 43.9 p90 -131.84 26.74 4.64 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.234 -0.439 . . . . 75.22 110.837 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.1 tpt180 -103.5 37.34 2.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 65.54 110.836 -179.907 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.6 ptt180 -114.7 -23.78 9.05 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.27 -0.423 . . . . 73.32 110.87 -179.907 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -90.25 -41.54 11.51 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.212 -0.449 . . . . 71.52 110.916 -179.865 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.3 mm? -84.42 -20.35 31.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.097 -0.501 . . . . 64.21 110.933 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -13.2 52.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.184 -0.462 . . . . 74.25 110.897 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 15.2 m -120.2 -30.82 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.15 -0.477 . . . . 71.25 111.19 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.58 -61.14 1.79 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.104 -0.498 . . . . 73.35 110.848 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -17.42 60.98 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.171 -0.468 . . . . 72.02 110.873 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -96.33 22.32 7.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.217 -0.447 . . . . 70.25 110.889 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.56 -23.9 53.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.138 -0.483 . . . . 71.4 110.833 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.86 -74.67 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.205 -0.452 . . . . 75.14 110.861 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.5 mp -84.63 -38.98 13.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.243 -0.435 . . . . 74.04 111.12 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.3 p . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.13 -0.486 . . . . 72.42 111.122 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 16.3 mt-10 . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.896 0.379 . . . . 70.42 110.892 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.85 31.69 0.5 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.114 -0.493 . . . . 71.51 110.92 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 49.7 p90 -98.97 19.6 14.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 74.01 110.85 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -99.22 43.39 1.06 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.113 -0.494 . . . . 71.52 110.882 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -119.15 -38.33 3.06 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.234 -0.439 . . . . 73.24 110.878 -179.893 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.585 ' CZ ' HD13 ' A' ' 7' ' ' LEU . 13.4 p90 -92.66 -13.62 29.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.14 -0.482 . . . . 72.53 110.921 -179.798 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.585 HD13 ' CZ ' ' A' ' 6' ' ' TYR . 0.4 OUTLIER -82.46 -20.52 36.75 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.029 -0.532 . . . . 44.52 110.892 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.0 t -67.01 -13.56 62.03 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.252 -0.431 . . . . 53.44 110.879 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.1 m -118.13 -20.07 5.5 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.129 -0.487 . . . . 75.35 111.079 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -98.61 -57.0 2.29 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 73.13 110.894 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' ' HG ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -63.52 -19.33 64.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 71.33 110.817 -179.919 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -59.61 -20.05 53.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.134 -0.485 . . . . 73.33 110.883 -179.871 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 10.9 ttmt -56.31 -24.81 45.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.223 -0.444 . . . . 75.14 110.899 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.85 -72.97 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.221 -0.445 . . . . 64.34 110.846 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.4 mp -83.79 -40.18 15.59 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.18 -0.464 . . . . 72.11 111.151 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.145 -0.48 . . . . 62.33 111.157 179.916 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 . . . . . 0 C--O 1.231 0.083 0 CA-C-O 120.837 0.351 . . . . 62.42 110.915 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.2 132.11 41.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.197 -0.456 . . . . 72.35 110.927 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -131.84 27.03 4.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.26 -0.427 . . . . 73.44 110.887 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.3 mmt85 -92.63 49.01 1.42 Allowed 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 74.04 110.863 -179.915 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 mmt180 -104.96 -50.71 3.19 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.245 -0.434 . . . . 61.52 110.873 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' TYR . . . . . 0.412 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.4 m-85 -96.2 -42.16 8.33 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.161 -0.472 . . . . 73.31 110.964 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.1 mm? -70.7 -27.84 64.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.05 -0.523 . . . . 60.22 110.948 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.9 t -61.81 -16.13 47.41 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.222 -0.445 . . . . 75.54 110.924 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' VAL . . . . . 0.412 HG22 ' O ' ' A' ' 6' ' ' TYR . 33.6 m -118.15 -26.91 2.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 116.078 -0.51 . . . . 43.4 111.163 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.99 -59.61 2.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.174 -0.466 . . . . 75.2 110.848 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -72.6 -17.48 61.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.263 -0.426 . . . . 72.12 110.877 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.16 22.61 6.52 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.139 -0.482 . . . . 75.33 110.839 -179.87 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -95.91 -37.67 10.59 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.19 -0.459 . . . . 73.3 110.874 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.438 ' O ' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -72.11 -30.1 64.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.235 -0.439 . . . . 74.15 110.874 179.889 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.5 tt -66.16 -25.26 35.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.357 0 CA-C-N 116.19 -0.459 . . . . 73.34 111.171 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.438 HG23 ' O ' ' A' ' 14' ' ' HIS . 13.5 p . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 116.146 -0.479 . . . . 71.41 111.149 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 . . . . . 0 C--O 1.232 0.151 0 CA-C-O 120.903 0.382 . . . . 71.21 110.908 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -96.88 137.37 36.06 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.463 . . . . 64.04 110.864 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 32.0 p90 -141.88 30.81 1.63 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 74.51 110.849 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -95.84 57.76 1.86 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.141 -0.481 . . . . 74.04 110.891 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.91 -49.87 2.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.072 -0.513 . . . . 72.45 110.888 -179.917 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 -89.57 -35.04 16.12 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.14 -0.482 . . . . 72.43 110.921 -179.857 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.444 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -82.93 -20.24 35.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.155 -0.475 . . . . 62.03 110.942 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.24 -13.61 50.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.169 -0.469 . . . . 73.23 110.879 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.6 m -120.76 -30.25 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 116.147 -0.479 . . . . 54.41 111.08 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -86.75 -61.41 1.74 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.262 -0.426 . . . . 75.13 110.968 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -17.52 60.61 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.108 -0.496 . . . . 74.41 110.872 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 15' ' ' ILE . 1.4 ttt180 -96.82 22.05 8.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.223 -0.444 . . . . 61.51 110.821 -179.858 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 tmtm? -92.14 -35.35 13.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.212 -0.449 . . . . 71.51 110.854 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.51 -29.99 62.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.303 -0.408 . . . . 75.51 110.84 179.902 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.554 HG21 ' HG2' ' A' ' 12' ' ' ARG . 14.9 tt -64.35 -25.28 37.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.223 -0.444 . . . . 71.34 111.158 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.426 HG22 HG23 ' A' ' 15' ' ' ILE . 7.7 t . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.147 -0.479 . . . . 75.33 111.144 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 . . . . . 0 C--O 1.232 0.175 0 CA-C-O 120.885 0.374 . . . . 75.32 110.919 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.38 143.54 50.93 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.238 -0.437 . . . . 70.34 110.958 179.901 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 30.9 p90 -126.41 30.4 5.58 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.284 -0.416 . . . . 74.24 110.89 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 18.5 mmt85 -96.02 47.87 1.1 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 72.33 110.885 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.29 -50.39 3.16 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 65.52 110.836 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -99.02 -31.85 11.58 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.227 -0.442 . . . . 71.25 110.885 -179.82 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.8 -21.19 37.84 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.08 -0.509 . . . . 74.43 110.878 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -69.11 -9.18 51.46 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 71.21 110.866 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -121.14 -14.28 7.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.11 -0.495 . . . . 73.3 111.139 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.15 -57.22 2.27 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.196 -0.457 . . . . 74.21 110.893 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.65 -17.29 60.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.112 -0.495 . . . . 71.25 110.896 -179.918 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.679 ' HD2' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -61.06 -18.71 59.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 65.32 110.833 -179.839 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.61 -25.66 39.84 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.186 -0.461 . . . . 73.21 110.879 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.77 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.21 -0.45 . . . . 74.24 110.88 179.885 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -80.63 -41.3 19.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.202 -0.454 . . . . 62.35 111.122 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.679 HG23 ' HD2' ' A' ' 12' ' ' ARG . 1.9 t . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.173 -0.467 . . . . 71.12 111.077 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 27.1 mt-10 . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.846 0.355 . . . . 63.51 110.896 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -131.54 131.58 43.49 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.263 -0.426 . . . . 63.43 110.908 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -128.61 30.6 5.11 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.21 -0.45 . . . . 74.53 110.815 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 8.5 tpp180 -89.55 49.1 1.69 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.217 -0.447 . . . . 74.52 110.853 -179.863 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -113.07 -46.43 3.1 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.206 -0.452 . . . . 74.55 110.86 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -97.98 -31.77 11.99 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.215 -0.448 . . . . 75.02 110.994 -179.892 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.401 ' N ' HD22 ' A' ' 7' ' ' LEU . 3.5 mm? -81.27 -21.57 39.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.04 -0.527 . . . . 74.24 110.901 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -68.9 -9.83 53.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.165 -0.47 . . . . 75.3 110.893 -179.913 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.0 m -121.04 -13.18 8.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 116.115 -0.493 . . . . 71.35 111.123 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.94 -56.74 2.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.13 -0.486 . . . . 61.44 110.929 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.5 -16.83 60.25 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.093 -0.503 . . . . 63.51 110.893 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -58.84 -20.41 50.45 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.118 -0.492 . . . . 75.11 110.86 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.2 mmtt -77.04 61.61 2.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.176 -0.466 . . . . 75.34 110.92 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.05 -54.6 0.07 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.239 -0.437 . . . . 74.2 110.89 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.3 mp -111.65 -31.13 2.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.184 -0.462 . . . . 73.43 111.135 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.191 -0.458 . . . . 71.42 111.158 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.945 0.402 . . . . 74.52 110.972 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.444 HD12 ' HE1' ' A' ' 11' ' ' PHE . 3.5 mm? -66.51 -22.64 66.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.109 -0.496 . . . . 74.12 110.941 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.0 p -55.13 -25.5 32.27 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.209 -0.45 . . . . 71.13 110.825 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.0 p -113.35 -21.97 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.283 0 CA-C-N 116.136 -0.484 . . . . 75.23 111.149 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.83 -25.8 44.13 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.191 -0.459 . . . . 72.02 110.906 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.444 ' HE1' HD12 ' A' ' 7' ' ' LEU . 2.6 m-85 -75.21 -6.69 51.02 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.133 -0.485 . . . . 73.43 110.862 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.16 -9.71 56.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.173 -0.467 . . . . 74.13 110.852 -179.847 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 ttpp -77.32 60.69 2.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 64.01 110.91 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.427 ' HB3' HD12 ' A' ' 15' ' ' ILE . 0.1 OUTLIER -158.68 -62.67 0.08 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.461 . . . . 73.14 110.837 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.427 HD12 ' HB3' ' A' ' 14' ' ' HIS . 3.5 mp -102.14 -33.09 3.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.455 . . . . 74.03 111.102 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.214 -0.448 . . . . 63.13 111.143 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.72 ' O ' HG22 ' A' ' 9' ' ' VAL . 20.0 p90 . . . . . 0 C--O 1.232 0.165 0 CA-C-O 120.976 0.417 . . . . 74.44 110.914 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.51 HD12 ' CD1' ' A' ' 11' ' ' PHE . 0.9 OUTLIER -82.86 -12.85 57.09 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.142 -0.481 . . . . 74.42 110.917 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -1.34 44.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.224 -0.444 . . . . 64.42 110.806 -179.873 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.72 HG22 ' O ' ' A' ' 6' ' ' TYR . 8.1 m -109.33 -17.27 8.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 54.5 111.159 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -100.26 -32.07 11.05 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.131 -0.486 . . . . 75.51 110.938 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.51 ' CD1' HD12 ' A' ' 7' ' ' LEU . 1.4 m-85 -64.55 -21.13 66.61 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.108 -0.496 . . . . 63.43 110.863 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -77.31 61.32 2.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.122 -0.49 . . . . 75.24 110.829 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.1 tttt -120.56 -55.63 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.214 -0.448 . . . . 75.13 110.887 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.9 m170 -63.23 -25.87 68.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.244 -0.435 . . . . 74.55 110.817 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.8 tt -66.0 -25.25 35.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.213 -0.449 . . . . 75.54 111.122 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.2 p . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.212 -0.449 . . . . 72.33 111.101 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.232 0.154 0 CA-C-O 120.879 0.371 . . . . 61.2 110.885 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.45 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -81.86 -17.56 46.89 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.176 -0.466 . . . . 70.31 110.915 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.7 -15.91 63.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.22 -0.446 . . . . 74.15 110.847 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 9.9 m -117.22 -24.49 3.42 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.191 -0.459 . . . . 65.45 111.148 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.56 -39.11 58.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.24 110.895 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -65.7 -14.35 61.08 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.447 . . . . 71.23 110.859 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 52.4 mtp180 -77.35 58.01 1.59 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 74.43 110.947 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -125.45 35.56 4.72 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.159 -0.473 . . . . 74.33 110.837 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -140.05 -57.11 0.55 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.306 -0.406 . . . . 70.02 110.876 179.867 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.462 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.0 mp -97.62 -36.25 5.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 72.13 111.158 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.183 -0.462 . . . . 74.33 111.197 179.919 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.8 p90 . . . . . 0 C--O 1.232 0.135 0 CA-C-O 120.866 0.365 . . . . 74.12 110.931 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 94.9 mt -72.99 -24.38 60.75 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.1 -0.5 . . . . 75.3 110.926 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.6 t -62.88 -17.63 61.86 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.17 -0.468 . . . . 61.14 110.864 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 2.8 p -118.47 -25.73 2.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.125 -0.489 . . . . 64.33 111.174 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -63.84 -27.61 69.28 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 74.44 110.878 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -86.43 -6.15 58.99 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 70.4 110.885 -179.86 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.5 49.21 1.71 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.094 -0.503 . . . . 75.43 110.853 -179.851 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -106.69 44.13 1.09 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.186 -0.461 . . . . 53.4 110.902 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.82 -47.37 0.74 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.272 -0.422 . . . . 74.3 110.831 179.891 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.9 mp -111.62 -33.53 2.26 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.231 -0.44 . . . . 62.33 111.118 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.7 t . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.142 -0.481 . . . . 73.23 111.158 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.932 0.396 . . . . 53.51 110.942 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -71.9 -15.97 62.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.097 -0.501 . . . . 73.33 110.966 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.4 t -69.29 -10.89 59.93 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.164 -0.471 . . . . 63.33 110.846 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 4.9 p -135.83 -40.27 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.149 -0.478 . . . . 75.44 111.1 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -54.46 -26.41 30.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.954 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -72.49 -30.81 64.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.148 -0.478 . . . . 50.3 110.909 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -77.33 59.48 1.83 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.114 -0.494 . . . . 75.42 110.849 -179.859 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -98.02 -72.43 0.65 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 74.33 110.86 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.1 p-80 -54.24 -46.6 72.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.283 -0.417 . . . . 75.42 110.866 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -58.72 -20.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.195 -0.457 . . . . 73.13 111.076 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 63.35 111.22 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.926 0.393 . . . . 54.42 110.94 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.459 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -77.78 -20.5 53.21 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.116 -0.493 . . . . 63.12 110.936 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.47 -21.62 66.66 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.194 -0.457 . . . . 72.22 110.89 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.3 m -112.72 -11.61 11.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.131 -0.486 . . . . 52.4 111.09 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.23 -23.77 19.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.24 -0.436 . . . . 75.25 110.879 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -88.36 7.91 30.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.11 -0.495 . . . . 73.51 110.874 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.3 ptt180 -92.24 26.16 2.65 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 64.25 110.832 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.3 -44.71 4.67 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 75.41 110.939 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -69.69 -26.16 64.22 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.179 -0.464 . . . . 75.15 110.869 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 10.3 tt -72.18 -25.63 23.78 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 71.3 111.121 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.8 p . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 116.108 -0.496 . . . . 74.54 111.142 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.71 ' O ' HG22 ' A' ' 9' ' ' VAL . 22.9 p90 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.921 0.391 . . . . 73.31 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.684 HD12 ' CD2' ' A' ' 11' ' ' PHE . 0.2 OUTLIER -86.53 -14.9 41.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.135 -0.484 . . . . 63.15 110.884 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.25 -2.44 45.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 54.23 110.873 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.71 HG22 ' O ' ' A' ' 6' ' ' TYR . 7.6 m -98.81 -21.4 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.21 111.114 179.889 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.16 -43.65 8.0 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.239 -0.437 . . . . 71.54 110.906 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.684 ' CD2' HD12 ' A' ' 7' ' ' LEU . 10.6 m-85 -62.75 -18.13 62.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.113 -0.494 . . . . 74.41 110.86 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 -78.61 59.39 2.46 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 73.33 110.887 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.03 -49.57 2.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.145 -0.48 . . . . 73.11 110.871 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 65.8 m-70 -73.5 -25.24 60.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 70.44 110.914 179.86 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.5 tt -67.45 -25.27 32.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.217 -0.447 . . . . 55.04 111.141 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.4 p . . . . . 0 C--N 1.33 -0.267 0 CA-C-N 116.184 -0.462 . . . . 65.3 111.18 179.98 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.721 ' O ' HG22 ' A' ' 9' ' ' VAL . 2.2 m-85 . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.92 0.39 . . . . 75.31 110.918 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -61.0 -17.27 51.21 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.085 -0.507 . . . . 64.32 110.984 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.16 -20.35 64.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.132 -0.486 . . . . 40.33 110.857 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.721 HG22 ' O ' ' A' ' 6' ' ' TYR . 5.6 m -104.88 -13.99 8.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.182 -0.463 . . . . 74.33 111.129 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -93.74 -34.44 13.22 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.219 -0.446 . . . . 73.32 110.922 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -71.95 -12.47 61.26 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.102 -0.499 . . . . 74.44 110.85 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 60.5 mtm180 -77.49 57.78 1.61 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.1 110.882 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.17 -38.87 1.76 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 72.13 110.967 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -83.45 -23.09 32.4 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 73.54 110.873 179.844 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.36 -26.86 41.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 74.14 111.122 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.6 t . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 70.42 111.133 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 19.1 p90 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.957 0.408 . . . . 72.21 110.928 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 mt -83.49 -18.31 38.96 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.085 -0.507 . . . . 65.23 110.95 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.7 m -64.55 -14.84 59.49 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.185 -0.461 . . . . 73.32 110.888 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 10.9 m -116.79 -24.8 3.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.478 . . . . 71.12 111.095 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -92.72 -57.38 2.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.185 -0.461 . . . . 72.11 110.831 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.87 -18.05 63.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.188 -0.46 . . . . 75.41 110.844 -179.857 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -94.5 21.33 7.31 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.159 -0.473 . . . . 74.0 110.878 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tptm -97.06 -49.75 4.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.148 -0.478 . . . . 64.42 110.898 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.0 m170 -56.12 -27.25 53.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.257 -0.428 . . . . 61.43 110.858 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -67.81 -27.89 39.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.154 -0.476 . . . . 63.22 111.06 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.225 -0.443 . . . . 74.52 111.146 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.233 0.187 0 CA-C-O 120.872 0.368 . . . . 70.04 110.861 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.6 mm? -82.6 -18.54 40.89 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.195 -0.457 . . . . 70.35 110.889 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.49 -14.49 62.9 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.178 -0.464 . . . . 74.1 110.879 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -118.6 -27.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 74.34 111.145 179.918 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -38.1 73.72 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.175 -0.466 . . . . 74.02 110.882 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -77.38 -4.31 44.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.156 -0.475 . . . . 72.34 110.853 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 26.35 2.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.205 -0.452 . . . . 72.35 110.902 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 ptmm? -81.3 -23.06 38.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.182 -0.463 . . . . 73.33 110.974 179.901 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.87 -62.28 1.73 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 53.32 110.839 179.864 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.4 mp -100.46 -34.59 4.13 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 74.12 111.068 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.236 -0.438 . . . . 74.21 111.121 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 32.5 p90 . . . . . 0 C--O 1.231 0.104 0 CA-C-O 120.953 0.406 . . . . 71.01 110.984 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -82.17 -15.25 53.89 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.054 -0.521 . . . . 72.04 110.886 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.38 -13.91 60.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.172 -0.467 . . . . 71.14 110.881 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -117.34 -23.31 3.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 73.4 111.116 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -43.44 29.47 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.144 -0.48 . . . . 75.13 110.918 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.9 m-85 -65.82 -13.91 60.4 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 64.42 110.842 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -78.31 56.32 1.7 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.204 -0.453 . . . . 72.34 110.813 -179.902 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -116.53 49.46 1.15 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 52.11 110.973 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -165.97 -39.53 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 74.44 110.884 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mt -87.29 -38.89 12.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.194 -0.457 . . . . 70.42 111.161 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 72.0 111.127 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.982 0.42 . . . . 72.13 111.037 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -84.75 -14.08 49.32 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 74.22 110.924 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -74.03 -11.26 60.27 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 71.43 110.825 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.0 m -119.98 -27.5 2.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.139 -0.482 . . . . 74.21 111.111 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -37.69 64.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.18 -0.464 . . . . 71.14 110.926 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.1 -16.54 60.29 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.489 . . . . 73.22 110.914 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.37 59.09 1.78 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.135 -0.484 . . . . 74.33 110.858 -179.894 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.3 -37.32 2.4 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.196 -0.456 . . . . 74.24 110.919 179.918 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.26 -25.84 27.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.252 -0.431 . . . . 74.33 110.853 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.6 tt -61.81 -23.16 30.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.209 -0.45 . . . . 52.13 111.129 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 11.6 t . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.143 -0.48 . . . . 71.15 111.108 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.467 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.7 p90 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.957 0.408 . . . . 71.43 110.954 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.9 mt -76.1 -20.81 57.34 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.091 -0.504 . . . . 71.33 110.883 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.3 m -61.37 -24.98 66.86 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.213 -0.449 . . . . 75.11 110.809 -179.867 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.467 HG22 ' O ' ' A' ' 6' ' ' TYR . 6.9 m -102.97 -16.6 7.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.157 -0.474 . . . . 73.23 111.125 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.94 -30.14 35.33 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 74.4 110.924 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -73.97 -7.58 52.9 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.07 -0.514 . . . . 62.11 110.847 -179.88 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 13.0 ptm180 -61.15 -17.28 52.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.126 -0.488 . . . . 74.43 110.866 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -51.49 -30.35 19.7 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 75.53 110.861 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.85 -38.42 86.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.23 -0.441 . . . . 54.45 110.875 179.882 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.1 mm -82.99 -37.99 14.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.215 -0.448 . . . . 71.43 111.135 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 C--N 1.331 -0.231 0 CA-C-N 116.212 -0.449 . . . . 52.4 111.127 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.982 0.42 . . . . 74.25 110.936 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.445 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -72.48 -23.9 61.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.099 -0.501 . . . . 64.41 110.94 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.99 -15.56 63.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.216 -0.447 . . . . 64.3 110.871 -179.876 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.6 m -117.97 -26.33 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.286 0 CA-C-N 116.135 -0.484 . . . . 62.41 111.122 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -73.7 -34.26 64.77 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 73.45 110.89 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.5 m-85 -79.51 -1.49 37.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.214 -0.448 . . . . 70.4 110.901 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.65 37.39 0.96 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.147 -0.479 . . . . 64.13 110.903 -179.907 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 44.44 1.17 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 74.45 110.887 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -140.75 -63.96 0.47 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.283 -0.417 . . . . 72.22 110.885 179.867 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mp -91.79 -38.71 10.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.186 -0.461 . . . . 53.13 111.206 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 116.095 -0.502 . . . . 70.45 111.094 179.878 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.957 0.408 . . . . 71.52 110.916 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.3 mm? -84.42 -20.35 31.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.097 -0.501 . . . . 64.21 110.933 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -13.2 52.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.184 -0.462 . . . . 74.25 110.897 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 15.2 m -120.2 -30.82 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.15 -0.477 . . . . 71.25 111.19 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.58 -61.14 1.79 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.104 -0.498 . . . . 73.35 110.848 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -17.42 60.98 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.171 -0.468 . . . . 72.02 110.873 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -96.33 22.32 7.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.217 -0.447 . . . . 70.25 110.889 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.56 -23.9 53.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.138 -0.483 . . . . 71.4 110.833 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.86 -74.67 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.205 -0.452 . . . . 75.14 110.861 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.5 mp -84.63 -38.98 13.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.243 -0.435 . . . . 74.04 111.12 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.3 p . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.13 -0.486 . . . . 72.42 111.122 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.585 ' CZ ' HD13 ' A' ' 7' ' ' LEU . 13.4 p90 . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.919 0.39 . . . . 72.53 110.921 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.585 HD13 ' CZ ' ' A' ' 6' ' ' TYR . 0.4 OUTLIER -82.46 -20.52 36.75 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.029 -0.532 . . . . 44.52 110.892 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.0 t -67.01 -13.56 62.03 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.252 -0.431 . . . . 53.44 110.879 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.1 m -118.13 -20.07 5.5 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.129 -0.487 . . . . 75.35 111.079 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -98.61 -57.0 2.29 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 73.13 110.894 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' ' HG ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -63.52 -19.33 64.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 71.33 110.817 -179.919 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -59.61 -20.05 53.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.134 -0.485 . . . . 73.33 110.883 -179.871 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 10.9 ttmt -56.31 -24.81 45.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.223 -0.444 . . . . 75.14 110.899 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.85 -72.97 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.221 -0.445 . . . . 64.34 110.846 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.4 mp -83.79 -40.18 15.59 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.18 -0.464 . . . . 72.11 111.151 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.145 -0.48 . . . . 62.33 111.157 179.916 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . 0.412 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.4 m-85 . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.942 0.401 . . . . 73.31 110.964 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.1 mm? -70.7 -27.84 64.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.05 -0.523 . . . . 60.22 110.948 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.9 t -61.81 -16.13 47.41 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.222 -0.445 . . . . 75.54 110.924 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . 0.412 HG22 ' O ' ' A' ' 6' ' ' TYR . 33.6 m -118.15 -26.91 2.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 116.078 -0.51 . . . . 43.4 111.163 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.99 -59.61 2.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.174 -0.466 . . . . 75.2 110.848 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -72.6 -17.48 61.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.263 -0.426 . . . . 72.12 110.877 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.16 22.61 6.52 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.139 -0.482 . . . . 75.33 110.839 -179.87 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -95.91 -37.67 10.59 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.19 -0.459 . . . . 73.3 110.874 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.438 ' O ' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -72.11 -30.1 64.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.235 -0.439 . . . . 74.15 110.874 179.889 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.5 tt -66.16 -25.26 35.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.357 0 CA-C-N 116.19 -0.459 . . . . 73.34 111.171 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.438 HG23 ' O ' ' A' ' 14' ' ' HIS . 13.5 p . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 116.146 -0.479 . . . . 71.41 111.149 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.897 0.379 . . . . 72.43 110.921 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.444 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -82.93 -20.24 35.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.155 -0.475 . . . . 62.03 110.942 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.24 -13.61 50.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.169 -0.469 . . . . 73.23 110.879 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.6 m -120.76 -30.25 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 116.147 -0.479 . . . . 54.41 111.08 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -86.75 -61.41 1.74 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.262 -0.426 . . . . 75.13 110.968 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -17.52 60.61 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.108 -0.496 . . . . 74.41 110.872 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 15' ' ' ILE . 1.4 ttt180 -96.82 22.05 8.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.223 -0.444 . . . . 61.51 110.821 -179.858 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 tmtm? -92.14 -35.35 13.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.212 -0.449 . . . . 71.51 110.854 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.51 -29.99 62.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.303 -0.408 . . . . 75.51 110.84 179.902 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . 0.554 HG21 ' HG2' ' A' ' 12' ' ' ARG . 14.9 tt -64.35 -25.28 37.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.223 -0.444 . . . . 71.34 111.158 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.426 HG22 HG23 ' A' ' 15' ' ' ILE . 7.7 t . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.147 -0.479 . . . . 75.33 111.144 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.232 0.15 0 CA-C-O 120.9 0.381 . . . . 71.25 110.885 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.8 -21.19 37.84 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.08 -0.509 . . . . 74.43 110.878 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -69.11 -9.18 51.46 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 71.21 110.866 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -121.14 -14.28 7.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.11 -0.495 . . . . 73.3 111.139 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.15 -57.22 2.27 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.196 -0.457 . . . . 74.21 110.893 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.65 -17.29 60.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.112 -0.495 . . . . 71.25 110.896 -179.918 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . 0.679 ' HD2' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -61.06 -18.71 59.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 65.32 110.833 -179.839 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.61 -25.66 39.84 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.186 -0.461 . . . . 73.21 110.879 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.77 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.21 -0.45 . . . . 74.24 110.88 179.885 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -80.63 -41.3 19.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.202 -0.454 . . . . 62.35 111.122 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.679 HG23 ' HD2' ' A' ' 12' ' ' ARG . 1.9 t . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.173 -0.467 . . . . 71.12 111.077 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.967 0.413 . . . . 75.02 110.994 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.401 ' N ' HD22 ' A' ' 7' ' ' LEU . 3.5 mm? -81.27 -21.57 39.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.04 -0.527 . . . . 74.24 110.901 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -68.9 -9.83 53.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.165 -0.47 . . . . 75.3 110.893 -179.913 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.0 m -121.04 -13.18 8.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 116.115 -0.493 . . . . 71.35 111.123 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.94 -56.74 2.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.13 -0.486 . . . . 61.44 110.929 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.5 -16.83 60.25 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.093 -0.503 . . . . 63.51 110.893 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -58.84 -20.41 50.45 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.118 -0.492 . . . . 75.11 110.86 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.2 mmtt -77.04 61.61 2.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.176 -0.466 . . . . 75.34 110.92 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.05 -54.6 0.07 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.239 -0.437 . . . . 74.2 110.89 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.3 mp -111.65 -31.13 2.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.184 -0.462 . . . . 73.43 111.135 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.191 -0.458 . . . . 71.42 111.158 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.8 mp0 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.885 0.374 . . . . 74.25 110.938 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -162.64 118.67 1.89 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.465 . . . . 72.23 110.907 179.921 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 35.8 p90 -137.83 29.79 2.57 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.175 -0.466 . . . . 74.23 110.852 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.29 35.55 2.53 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.135 -0.484 . . . . 63.14 110.909 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -115.64 -24.83 8.09 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.179 -0.464 . . . . 73.44 110.859 -179.881 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -82.55 -49.74 9.55 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.177 -0.465 . . . . 74.52 110.972 -179.875 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.444 HD12 ' HE1' ' A' ' 11' ' ' PHE . 3.5 mm? -66.51 -22.64 66.18 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.109 -0.496 . . . . 74.12 110.941 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.0 p -55.13 -25.5 32.27 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.209 -0.45 . . . . 71.13 110.825 -179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.0 p -113.35 -21.97 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.283 0 CA-C-N 116.136 -0.484 . . . . 75.23 111.149 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.83 -25.8 44.13 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.191 -0.459 . . . . 72.02 110.906 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.444 ' HE1' HD12 ' A' ' 7' ' ' LEU . 2.6 m-85 -75.21 -6.69 51.02 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.133 -0.485 . . . . 73.43 110.862 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.16 -9.71 56.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.173 -0.467 . . . . 74.13 110.852 -179.847 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 11.2 ttpp -77.32 60.69 2.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 64.01 110.91 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.427 ' HB3' HD12 ' A' ' 15' ' ' ILE . 0.1 OUTLIER -158.68 -62.67 0.08 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.187 -0.461 . . . . 73.14 110.837 179.904 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.427 HD12 ' HB3' ' A' ' 14' ' ' HIS . 3.5 mp -102.14 -33.09 3.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.455 . . . . 74.03 111.102 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.2 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.214 -0.448 . . . . 63.13 111.143 179.946 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 68.9 tt0 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.892 0.377 . . . . 73.11 110.958 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -151.33 30.42 0.61 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.088 -0.506 . . . . 73.42 110.831 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 49.3 p90 -105.59 18.56 22.0 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.293 -0.412 . . . . 63.44 110.845 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 19.9 mmm180 -98.94 40.11 1.23 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.179 -0.464 . . . . 74.31 110.884 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.26 -37.78 3.72 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.201 -0.454 . . . . 74.33 110.839 -179.876 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.72 ' O ' HG22 ' A' ' 9' ' ' VAL . 20.0 p90 -88.03 -4.65 58.77 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.162 -0.472 . . . . 74.44 110.914 -179.815 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.51 HD12 ' CD1' ' A' ' 11' ' ' PHE . 0.9 OUTLIER -82.86 -12.85 57.09 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.142 -0.481 . . . . 74.42 110.917 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.2 -1.34 44.34 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.224 -0.444 . . . . 64.42 110.806 -179.873 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.72 HG22 ' O ' ' A' ' 6' ' ' TYR . 8.1 m -109.33 -17.27 8.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 54.5 111.159 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -100.26 -32.07 11.05 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.131 -0.486 . . . . 75.51 110.938 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.51 ' CD1' HD12 ' A' ' 7' ' ' LEU . 1.4 m-85 -64.55 -21.13 66.61 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.108 -0.496 . . . . 63.43 110.863 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 10.4 mpt_? -77.31 61.32 2.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.122 -0.49 . . . . 75.24 110.829 -179.862 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.1 tttt -120.56 -55.63 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.214 -0.448 . . . . 75.13 110.887 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.9 m170 -63.23 -25.87 68.53 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.244 -0.435 . . . . 74.55 110.817 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.8 tt -66.0 -25.25 35.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.213 -0.449 . . . . 75.54 111.122 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.2 p . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.212 -0.449 . . . . 72.33 111.101 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.955 0.407 . . . . 73.21 110.822 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mttt -75.67 134.4 40.59 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.124 -0.489 . . . . 71.54 110.902 179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -86.62 -168.2 2.15 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.29 -0.413 . . . . 73.11 110.904 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 63.42 38.61 9.9 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.15 -0.477 . . . . 74.15 110.942 -179.841 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.4 mmt180 -107.23 -47.32 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.168 -0.469 . . . . 75.32 110.852 -179.867 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -94.64 -33.32 13.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.215 -0.448 . . . . 61.2 110.885 -179.82 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.45 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -81.86 -17.56 46.89 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.176 -0.466 . . . . 70.31 110.915 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.7 -15.91 63.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.22 -0.446 . . . . 74.15 110.847 -179.918 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 9.9 m -117.22 -24.49 3.42 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.191 -0.459 . . . . 65.45 111.148 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.56 -39.11 58.66 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.24 110.895 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 6.1 m-85 -65.7 -14.35 61.08 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.447 . . . . 71.23 110.859 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 52.4 mtp180 -77.35 58.01 1.59 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 74.43 110.947 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -125.45 35.56 4.72 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.159 -0.473 . . . . 74.33 110.837 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -140.05 -57.11 0.55 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.306 -0.406 . . . . 70.02 110.876 179.867 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.462 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.0 mp -97.62 -36.25 5.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 72.13 111.158 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.281 0 CA-C-N 116.183 -0.462 . . . . 74.33 111.197 179.919 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.992 0.425 . . . . 73.31 110.821 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.6 ptpt -124.28 147.98 47.73 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.113 -0.494 . . . . 74.23 110.935 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 45.6 p90 -154.4 23.33 0.47 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.282 -0.417 . . . . 75.24 110.877 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.6 mmt85 -98.65 54.81 1.05 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.14 -0.482 . . . . 70.44 110.897 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.96 -42.35 1.57 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 70.23 110.935 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -86.45 -26.81 24.48 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.161 -0.472 . . . . 74.12 110.931 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 94.9 mt -72.99 -24.38 60.75 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.1 -0.5 . . . . 75.3 110.926 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.6 t -62.88 -17.63 61.86 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.17 -0.468 . . . . 61.14 110.864 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 2.8 p -118.47 -25.73 2.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.125 -0.489 . . . . 64.33 111.174 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -63.84 -27.61 69.28 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 74.44 110.878 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -86.43 -6.15 58.99 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 70.4 110.885 -179.86 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -85.5 49.21 1.71 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.094 -0.503 . . . . 75.43 110.853 -179.851 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -106.69 44.13 1.09 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.186 -0.461 . . . . 53.4 110.902 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -134.82 -47.37 0.74 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.272 -0.422 . . . . 74.3 110.831 179.891 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.9 mp -111.62 -33.53 2.26 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.231 -0.44 . . . . 62.33 111.118 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.7 t . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.142 -0.481 . . . . 73.23 111.158 179.998 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.232 0.149 0 CA-C-O 120.902 0.382 . . . . 61.13 110.871 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -110.86 96.99 6.5 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.158 -0.474 . . . . 71.31 110.917 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 13.2 p90 -116.57 -166.16 1.13 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.202 -0.454 . . . . 62.54 110.843 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.92 12.89 9.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.125 -0.489 . . . . 72.22 110.892 -179.857 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.52 -11.4 14.8 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.469 . . . . 75.1 110.893 -179.913 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.6 m-85 -103.43 -46.89 4.44 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.148 -0.478 . . . . 53.51 110.942 -179.831 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -71.9 -15.97 62.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.097 -0.501 . . . . 73.33 110.966 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.4 t -69.29 -10.89 59.93 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.164 -0.471 . . . . 63.33 110.846 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 4.9 p -135.83 -40.27 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.149 -0.478 . . . . 75.44 111.1 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -54.46 -26.41 30.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.954 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -72.49 -30.81 64.85 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.148 -0.478 . . . . 50.3 110.909 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 20.2 mtp180 -77.33 59.48 1.83 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.114 -0.494 . . . . 75.42 110.849 -179.859 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.8 ttmt -98.02 -72.43 0.65 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.182 -0.463 . . . . 74.33 110.86 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.1 p-80 -54.24 -46.6 72.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.283 -0.417 . . . . 75.42 110.866 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -58.72 -20.13 16.09 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.195 -0.457 . . . . 73.13 111.076 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.167 -0.47 . . . . 63.35 111.22 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 15.1 mt-10 . . . . . 0 CA--C 1.527 0.061 0 CA-C-O 120.929 0.395 . . . . 73.31 110.884 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.3 tttt -111.37 148.29 33.33 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.122 -0.49 . . . . 54.32 110.871 179.922 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 39.4 p90 -137.26 28.49 2.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.134 -0.484 . . . . 73.41 110.857 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 12.2 mmt-85 -95.13 54.67 1.7 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.231 -0.441 . . . . 43.04 110.896 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.73 -48.52 3.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.265 -0.425 . . . . 65.01 110.88 -179.883 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -97.81 -37.88 9.68 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.23 -0.441 . . . . 54.42 110.94 -179.896 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.459 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.0 mm? -77.78 -20.5 53.21 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.116 -0.493 . . . . 63.12 110.936 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -65.47 -21.62 66.66 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.194 -0.457 . . . . 72.22 110.89 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.3 m -112.72 -11.61 11.88 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.131 -0.486 . . . . 52.4 111.09 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.23 -23.77 19.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.24 -0.436 . . . . 75.25 110.879 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -88.36 7.91 30.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.11 -0.495 . . . . 73.51 110.874 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 23.3 ptt180 -92.24 26.16 2.65 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 64.25 110.832 -179.896 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.3 -44.71 4.67 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 75.41 110.939 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 34.8 m-70 -69.69 -26.16 64.22 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.179 -0.464 . . . . 75.15 110.869 179.906 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 10.3 tt -72.18 -25.63 23.78 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 71.3 111.121 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.8 p . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 116.108 -0.496 . . . . 74.54 111.142 179.992 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.99 0.424 . . . . 73.02 110.82 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -88.98 -29.53 19.44 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.127 -0.488 . . . . 72.23 110.918 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 50.84 -168.54 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.231 -0.441 . . . . 74.54 110.862 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 50.82 37.52 17.31 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.136 -0.484 . . . . 75.4 110.805 -179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -128.03 -38.8 1.8 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.279 -0.419 . . . . 75.21 110.939 -179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.71 ' O ' HG22 ' A' ' 9' ' ' VAL . 22.9 p90 -109.17 -12.03 14.85 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.183 -0.462 . . . . 73.31 110.89 -179.858 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.684 HD12 ' CD2' ' A' ' 11' ' ' PHE . 0.2 OUTLIER -86.53 -14.9 41.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.135 -0.484 . . . . 63.15 110.884 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.25 -2.44 45.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 54.23 110.873 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.71 HG22 ' O ' ' A' ' 6' ' ' TYR . 7.6 m -98.81 -21.4 5.17 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 72.21 111.114 179.889 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.16 -43.65 8.0 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.239 -0.437 . . . . 71.54 110.906 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.684 ' CD2' HD12 ' A' ' 7' ' ' LEU . 10.6 m-85 -62.75 -18.13 62.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.113 -0.494 . . . . 74.41 110.86 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 22.6 mtp180 -78.61 59.39 2.46 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 73.33 110.887 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -122.03 -49.57 2.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.145 -0.48 . . . . 73.11 110.871 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 65.8 m-70 -73.5 -25.24 60.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 70.44 110.914 179.86 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.5 tt -67.45 -25.27 32.93 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.217 -0.447 . . . . 55.04 111.141 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.4 p . . . . . 0 C--N 1.33 -0.267 0 CA-C-N 116.184 -0.462 . . . . 65.3 111.18 179.98 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 21.9 mt-10 . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.897 0.38 . . . . 74.44 110.923 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.1 tmtm? -110.9 124.9 52.99 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.181 -0.463 . . . . 74.2 110.909 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 27.8 m-85 -83.65 -160.56 0.44 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.177 -0.465 . . . . 64.31 110.9 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 26.8 mmt180 66.78 13.73 9.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 71.23 110.901 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.8 ptp180 -126.57 -37.26 2.19 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.2 -0.454 . . . . 74.22 110.866 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.721 ' O ' HG22 ' A' ' 9' ' ' VAL . 2.2 m-85 -79.26 -46.37 17.91 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.22 -0.446 . . . . 75.31 110.918 -179.836 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -61.0 -17.27 51.21 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.085 -0.507 . . . . 64.32 110.984 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -68.16 -20.35 64.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.132 -0.486 . . . . 40.33 110.857 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.721 HG22 ' O ' ' A' ' 6' ' ' TYR . 5.6 m -104.88 -13.99 8.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.182 -0.463 . . . . 74.33 111.129 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -93.74 -34.44 13.22 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.219 -0.446 . . . . 73.32 110.922 179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 5.6 m-85 -71.95 -12.47 61.26 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.102 -0.499 . . . . 74.44 110.85 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 60.5 mtm180 -77.49 57.78 1.61 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.1 110.882 -179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -128.17 -38.87 1.76 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.183 -0.462 . . . . 72.13 110.967 179.927 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 3.9 m170 -83.45 -23.09 32.4 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 73.54 110.873 179.844 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.9 tt -64.36 -26.86 41.36 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 74.14 111.122 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.6 t . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.17 -0.468 . . . . 70.42 111.133 179.96 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.6 mp0 . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.906 0.384 . . . . 74.34 110.908 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -156.58 127.25 6.71 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 75.12 110.958 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 24.3 p90 -127.95 19.83 6.52 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.247 -0.433 . . . . 63.23 110.861 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.0 tpt85 -98.08 57.73 1.29 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.124 -0.489 . . . . 65.2 110.858 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -127.95 -40.74 1.67 Allowed 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.178 -0.465 . . . . 74.14 110.921 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 19.1 p90 -91.97 -22.04 20.22 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.159 -0.473 . . . . 72.21 110.928 -179.869 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.1 mt -83.49 -18.31 38.96 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.085 -0.507 . . . . 65.23 110.95 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.7 m -64.55 -14.84 59.49 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.185 -0.461 . . . . 73.32 110.888 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 10.9 m -116.79 -24.8 3.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 116.147 -0.478 . . . . 71.12 111.095 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -92.72 -57.38 2.68 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.185 -0.461 . . . . 72.11 110.831 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -63.87 -18.05 63.78 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.188 -0.46 . . . . 75.41 110.844 -179.857 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -94.5 21.33 7.31 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.159 -0.473 . . . . 74.0 110.878 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tptm -97.06 -49.75 4.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.148 -0.478 . . . . 64.42 110.898 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.0 m170 -56.12 -27.25 53.24 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.257 -0.428 . . . . 61.43 110.858 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 13.8 tt -67.81 -27.89 39.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.154 -0.476 . . . . 63.22 111.06 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.225 -0.443 . . . . 74.52 111.146 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.1 mt-10 . . . . . 0 C--O 1.231 0.086 0 CA-C-O 120.945 0.403 . . . . 63.03 110.87 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -108.87 130.66 55.42 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.108 -0.497 . . . . 54.12 110.924 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 15.1 p90 -61.9 -165.53 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.246 -0.434 . . . . 73.21 110.857 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 2.7 tpt180 69.91 29.26 4.02 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.126 -0.488 . . . . 70.43 110.811 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.59 -18.32 13.21 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.208 -0.451 . . . . 63.21 110.886 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -120.21 -32.68 4.09 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.165 -0.471 . . . . 70.04 110.861 -179.837 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.464 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.6 mm? -82.6 -18.54 40.89 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.195 -0.457 . . . . 70.35 110.889 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -69.49 -14.49 62.9 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.178 -0.464 . . . . 74.1 110.879 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -118.6 -27.38 2.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 74.34 111.145 179.918 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -70.67 -38.1 73.72 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.175 -0.466 . . . . 74.02 110.882 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -77.38 -4.31 44.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.156 -0.475 . . . . 72.34 110.853 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.88 26.35 2.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.205 -0.452 . . . . 72.35 110.902 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 ptmm? -81.3 -23.06 38.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.182 -0.463 . . . . 73.33 110.974 179.901 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.87 -62.28 1.73 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 53.32 110.839 179.864 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.4 mp -100.46 -34.59 4.13 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.334 0 CA-C-N 116.13 -0.486 . . . . 74.12 111.068 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.236 -0.438 . . . . 74.21 111.121 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 7.4 tp10 . . . . . 0 C--O 1.232 0.174 0 CA-C-O 120.887 0.375 . . . . 75.04 110.851 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.8 ptpp? -51.85 -47.64 64.34 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.211 -0.449 . . . . 72.33 110.895 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER 50.66 -168.33 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 64.22 110.844 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.3 mtm-85 62.46 56.78 2.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.174 -0.466 . . . . 73.53 110.848 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.2 mmt-85 -119.17 -60.7 1.72 Allowed 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.191 -0.459 . . . . 73.43 110.883 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 32.5 p90 -72.75 -8.23 54.42 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.234 -0.439 . . . . 71.01 110.984 -179.897 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.2 mm? -82.17 -15.25 53.89 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.054 -0.521 . . . . 72.04 110.886 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -74.38 -13.91 60.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.172 -0.467 . . . . 71.14 110.881 -179.92 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.7 m -117.34 -23.31 3.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 73.4 111.116 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -78.01 -43.44 29.47 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.144 -0.48 . . . . 75.13 110.918 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 9.9 m-85 -65.82 -13.91 60.4 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 64.42 110.842 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -78.31 56.32 1.7 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.204 -0.453 . . . . 72.34 110.813 -179.902 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -116.53 49.46 1.15 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.195 -0.457 . . . . 52.11 110.973 179.908 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -165.97 -39.53 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.213 -0.449 . . . . 74.44 110.884 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mt -87.29 -38.89 12.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.194 -0.457 . . . . 70.42 111.161 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 72.0 111.127 179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.869 0.366 . . . . 63.15 110.838 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.8 mttt -148.71 -164.83 2.12 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.168 -0.469 . . . . 71.02 110.913 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 9.0 t80 -79.57 169.64 17.72 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.227 -0.442 . . . . 74.25 110.846 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.1 mmt85 -89.21 13.06 14.2 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.081 -0.509 . . . . 75.11 110.881 -179.873 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 4.2 ptp180 -66.43 -21.46 66.21 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.154 -0.476 . . . . 75.25 110.852 -179.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -98.64 -21.76 16.28 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.248 -0.433 . . . . 72.13 111.037 -179.91 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -84.75 -14.08 49.32 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.054 -0.521 . . . . 74.22 110.924 179.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 39.2 t -74.03 -11.26 60.27 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 71.43 110.825 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 13.0 m -119.98 -27.5 2.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.139 -0.482 . . . . 74.21 111.111 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.02 -37.69 64.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.18 -0.464 . . . . 71.14 110.926 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -63.1 -16.54 60.29 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.489 . . . . 73.22 110.914 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -77.37 59.09 1.78 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.135 -0.484 . . . . 74.33 110.858 -179.894 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.3 -37.32 2.4 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.196 -0.456 . . . . 74.24 110.919 179.918 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -85.26 -25.84 27.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.252 -0.431 . . . . 74.33 110.853 179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.6 tt -61.81 -23.16 30.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.209 -0.45 . . . . 52.13 111.129 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 11.6 t . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.143 -0.48 . . . . 71.15 111.108 179.971 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.89 0.376 . . . . 72.43 110.908 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.05 -37.92 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.166 -0.47 . . . . 74.33 110.927 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 17.7 m-85 51.21 -163.27 0.06 Allowed 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.24 -0.437 . . . . 71.14 110.887 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 14.1 mmt-85 63.67 16.34 9.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.125 -0.488 . . . . 72.53 110.841 -179.885 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.25 -41.47 0.65 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.208 -0.451 . . . . 75.4 110.892 -179.918 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.467 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.7 p90 -84.7 -20.61 30.91 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.145 -0.479 . . . . 71.43 110.954 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 73.9 mt -76.1 -20.81 57.34 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.091 -0.504 . . . . 71.33 110.883 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.3 m -61.37 -24.98 66.86 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.213 -0.449 . . . . 75.11 110.809 -179.867 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.467 HG22 ' O ' ' A' ' 6' ' ' TYR . 6.9 m -102.97 -16.6 7.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.157 -0.474 . . . . 73.23 111.125 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -80.94 -30.14 35.33 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 74.4 110.924 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -73.97 -7.58 52.9 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.07 -0.514 . . . . 62.11 110.847 -179.88 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 13.0 ptm180 -61.15 -17.28 52.05 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.126 -0.488 . . . . 74.43 110.866 -179.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 4.7 tttt -51.49 -30.35 19.7 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 75.53 110.861 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.85 -38.42 86.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.23 -0.441 . . . . 54.45 110.875 179.882 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 4.1 mm -82.99 -37.99 14.28 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.215 -0.448 . . . . 71.43 111.135 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 67.8 p . . . . . 0 C--N 1.331 -0.231 0 CA-C-N 116.212 -0.449 . . . . 52.4 111.127 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 92.6 mt-10 . . . . . 0 C--O 1.232 0.173 0 CA-C-O 120.894 0.378 . . . . 64.32 110.894 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.0 ptpp? -164.8 -40.56 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.183 -0.462 . . . . 65.21 110.948 179.913 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 9.3 m-85 63.23 -164.51 0.25 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.242 -0.435 . . . . 74.02 110.843 179.894 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 6.0 mpt_? 65.0 21.12 12.26 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.155 -0.475 . . . . 63.02 110.912 -179.867 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.1 mmt-85 -131.64 -40.21 1.1 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.172 -0.467 . . . . 70.32 110.805 -179.825 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -98.64 -32.39 11.44 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.264 -0.426 . . . . 74.25 110.936 -179.811 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.445 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -72.48 -23.9 61.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.099 -0.501 . . . . 64.41 110.94 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.99 -15.56 63.79 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.216 -0.447 . . . . 64.3 110.871 -179.876 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 25.6 m -117.97 -26.33 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.286 0 CA-C-N 116.135 -0.484 . . . . 62.41 111.122 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -73.7 -34.26 64.77 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 73.45 110.89 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 14.5 m-85 -79.51 -1.49 37.85 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.214 -0.448 . . . . 70.4 110.901 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.65 37.39 0.96 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.147 -0.479 . . . . 64.13 110.903 -179.907 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 44.44 1.17 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 74.45 110.887 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -140.75 -63.96 0.47 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.283 -0.417 . . . . 72.22 110.885 179.867 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.6 mp -91.79 -38.71 10.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.186 -0.461 . . . . 53.13 111.206 179.927 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.1 t . . . . . 0 C--N 1.33 -0.264 0 CA-C-N 116.095 -0.502 . . . . 70.45 111.094 179.878 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 . . . . . 0 C--O 1.233 0.189 0 CA-C-O 120.937 0.399 . . . . 75.52 110.898 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -113.83 111.49 21.83 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 73.52 110.915 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 43.9 p90 -131.84 26.74 4.64 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.234 -0.439 . . . . 75.22 110.837 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.1 tpt180 -103.5 37.34 2.04 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.178 -0.465 . . . . 65.54 110.836 -179.907 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 6.6 ptt180 -114.7 -23.78 9.05 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.27 -0.423 . . . . 73.32 110.87 -179.907 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.4 m-85 -90.25 -41.54 11.51 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.212 -0.449 . . . . 71.52 110.916 -179.865 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.426 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.3 mm? -84.42 -20.35 31.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.097 -0.501 . . . . 64.21 110.933 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -13.2 52.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.184 -0.462 . . . . 74.25 110.897 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 15.2 m -120.2 -30.82 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.15 -0.477 . . . . 71.25 111.19 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -87.58 -61.14 1.79 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.104 -0.498 . . . . 73.35 110.848 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -17.42 60.98 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.171 -0.468 . . . . 72.02 110.873 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -96.33 22.32 7.94 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.217 -0.447 . . . . 70.25 110.889 -179.912 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.56 -23.9 53.17 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.138 -0.483 . . . . 71.4 110.833 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.86 -74.67 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.205 -0.452 . . . . 75.14 110.861 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.475 ' H ' HD12 ' A' ' 15' ' ' ILE . 3.5 mp -84.63 -38.98 13.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.243 -0.435 . . . . 74.04 111.12 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 20.3 p . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.13 -0.486 . . . . 72.42 111.122 -179.991 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 16.3 mt-10 . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.896 0.379 . . . . 70.42 110.892 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -152.85 31.69 0.5 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.114 -0.493 . . . . 71.51 110.92 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 49.7 p90 -98.97 19.6 14.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 74.01 110.85 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -99.22 43.39 1.06 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.113 -0.494 . . . . 71.52 110.882 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -119.15 -38.33 3.06 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.234 -0.439 . . . . 73.24 110.878 -179.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.585 ' CZ ' HD13 ' A' ' 7' ' ' LEU . 13.4 p90 -92.66 -13.62 29.23 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.14 -0.482 . . . . 72.53 110.921 -179.798 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.585 HD13 ' CZ ' ' A' ' 6' ' ' TYR . 0.4 OUTLIER -82.46 -20.52 36.75 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.029 -0.532 . . . . 44.52 110.892 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.0 t -67.01 -13.56 62.03 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.252 -0.431 . . . . 53.44 110.879 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 6.1 m -118.13 -20.07 5.5 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.129 -0.487 . . . . 75.35 111.079 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -98.61 -57.0 2.29 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 73.13 110.894 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.401 ' HB3' ' HG ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -63.52 -19.33 64.69 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 71.33 110.817 -179.919 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -59.61 -20.05 53.25 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.134 -0.485 . . . . 73.33 110.883 -179.871 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 10.9 ttmt -56.31 -24.81 45.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.223 -0.444 . . . . 75.14 110.899 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -51.85 -72.97 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.221 -0.445 . . . . 64.34 110.846 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 2.4 mp -83.79 -40.18 15.59 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.18 -0.464 . . . . 72.11 111.151 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.145 -0.48 . . . . 62.33 111.157 179.916 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 . . . . . 0 C--O 1.231 0.083 0 CA-C-O 120.837 0.351 . . . . 62.42 110.915 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.2 132.11 41.88 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.197 -0.456 . . . . 72.35 110.927 179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 21.2 p90 -131.84 27.03 4.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.26 -0.427 . . . . 73.44 110.887 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 17.3 mmt85 -92.63 49.01 1.42 Allowed 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 74.04 110.863 -179.915 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 mmt180 -104.96 -50.71 3.19 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.245 -0.434 . . . . 61.52 110.873 -179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . 0.412 ' O ' HG22 ' A' ' 9' ' ' VAL . 1.4 m-85 -96.2 -42.16 8.33 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.161 -0.472 . . . . 73.31 110.964 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.423 HD22 ' N ' ' A' ' 7' ' ' LEU . 3.1 mm? -70.7 -27.84 64.3 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.05 -0.523 . . . . 60.22 110.948 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.9 t -61.81 -16.13 47.41 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.222 -0.445 . . . . 75.54 110.924 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . 0.412 HG22 ' O ' ' A' ' 6' ' ' TYR . 33.6 m -118.15 -26.91 2.45 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 116.078 -0.51 . . . . 43.4 111.163 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -92.99 -59.61 2.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.174 -0.466 . . . . 75.2 110.848 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -72.6 -17.48 61.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.263 -0.426 . . . . 72.12 110.877 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.16 22.61 6.52 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.139 -0.482 . . . . 75.33 110.839 -179.87 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -95.91 -37.67 10.59 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.19 -0.459 . . . . 73.3 110.874 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.438 ' O ' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -72.11 -30.1 64.74 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.235 -0.439 . . . . 74.15 110.874 179.889 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 14.5 tt -66.16 -25.26 35.31 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.357 0 CA-C-N 116.19 -0.459 . . . . 73.34 111.171 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.438 HG23 ' O ' ' A' ' 14' ' ' HIS . 13.5 p . . . . . 0 C--N 1.331 -0.236 0 CA-C-N 116.146 -0.479 . . . . 71.41 111.149 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 . . . . . 0 C--O 1.232 0.151 0 CA-C-O 120.903 0.382 . . . . 71.21 110.908 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.5 mttp -96.88 137.37 36.06 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.463 . . . . 64.04 110.864 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 32.0 p90 -141.88 30.81 1.63 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 74.51 110.849 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -95.84 57.76 1.86 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.141 -0.481 . . . . 74.04 110.891 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.91 -49.87 2.41 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.072 -0.513 . . . . 72.45 110.888 -179.917 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 1.1 m-85 -89.57 -35.04 16.12 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.14 -0.482 . . . . 72.43 110.921 -179.857 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.444 HD22 ' N ' ' A' ' 7' ' ' LEU . 2.9 mm? -82.93 -20.24 35.7 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.155 -0.475 . . . . 62.03 110.942 179.928 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -64.24 -13.61 50.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.169 -0.469 . . . . 73.23 110.879 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 11.6 m -120.76 -30.25 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-N 116.147 -0.479 . . . . 54.41 111.08 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -86.75 -61.41 1.74 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.262 -0.426 . . . . 75.13 110.968 179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.79 -17.52 60.61 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.108 -0.496 . . . . 74.41 110.872 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 15' ' ' ILE . 1.4 ttt180 -96.82 22.05 8.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.223 -0.444 . . . . 61.51 110.821 -179.858 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 2.9 tmtm? -92.14 -35.35 13.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.212 -0.449 . . . . 71.51 110.854 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -73.51 -29.99 62.83 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.303 -0.408 . . . . 75.51 110.84 179.902 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.554 HG21 ' HG2' ' A' ' 12' ' ' ARG . 14.9 tt -64.35 -25.28 37.61 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.223 -0.444 . . . . 71.34 111.158 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.426 HG22 HG23 ' A' ' 15' ' ' ILE . 7.7 t . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.147 -0.479 . . . . 75.33 111.144 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 . . . . . 0 C--O 1.232 0.175 0 CA-C-O 120.885 0.374 . . . . 75.32 110.919 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -125.38 143.54 50.93 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.238 -0.437 . . . . 70.34 110.958 179.901 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 30.9 p90 -126.41 30.4 5.58 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.284 -0.416 . . . . 74.24 110.89 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 18.5 mmt85 -96.02 47.87 1.1 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.103 -0.499 . . . . 72.33 110.885 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.29 -50.39 3.16 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 65.52 110.836 -179.913 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -99.02 -31.85 11.58 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.227 -0.442 . . . . 71.25 110.885 -179.82 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -81.8 -21.19 37.84 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.08 -0.509 . . . . 74.43 110.878 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.5 t -69.11 -9.18 51.46 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 71.21 110.866 -179.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.6 m -121.14 -14.28 7.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.11 -0.495 . . . . 73.3 111.139 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.15 -57.22 2.27 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.196 -0.457 . . . . 74.21 110.893 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -74.65 -17.29 60.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.112 -0.495 . . . . 71.25 110.896 -179.918 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.679 ' HD2' HG23 ' A' ' 16' ' ' THR . 0.0 OUTLIER -61.06 -18.71 59.33 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.137 -0.483 . . . . 65.32 110.833 -179.839 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.61 -25.66 39.84 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.186 -0.461 . . . . 73.21 110.879 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -51.77 -74.87 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.21 -0.45 . . . . 74.24 110.88 179.885 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.0 mp -80.63 -41.3 19.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.202 -0.454 . . . . 62.35 111.122 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.679 HG23 ' HD2' ' A' ' 12' ' ' ARG . 1.9 t . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 116.173 -0.467 . . . . 71.12 111.077 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 27.1 mt-10 . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.846 0.355 . . . . 63.51 110.896 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.9 mttt -131.54 131.58 43.49 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.263 -0.426 . . . . 63.43 110.908 179.916 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' PHE . . . . . . . . . . . . . 21.0 p90 -128.61 30.6 5.11 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.21 -0.45 . . . . 74.53 110.815 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 8.5 tpp180 -89.55 49.1 1.69 Allowed 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.217 -0.447 . . . . 74.52 110.853 -179.863 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -113.07 -46.43 3.1 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.206 -0.452 . . . . 74.55 110.86 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -97.98 -31.77 11.99 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.215 -0.448 . . . . 75.02 110.994 -179.892 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.401 ' N ' HD22 ' A' ' 7' ' ' LEU . 3.5 mm? -81.27 -21.57 39.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.04 -0.527 . . . . 74.24 110.901 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -68.9 -9.83 53.83 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.165 -0.47 . . . . 75.3 110.893 -179.913 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' VAL . . . . . . . . . . . . . 5.0 m -121.04 -13.18 8.42 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 116.115 -0.493 . . . . 71.35 111.123 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -111.94 -56.74 2.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.13 -0.486 . . . . 61.44 110.929 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -75.5 -16.83 60.25 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.093 -0.503 . . . . 63.51 110.893 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -58.84 -20.41 50.45 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.118 -0.492 . . . . 75.11 110.86 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.2 mmtt -77.04 61.61 2.03 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.176 -0.466 . . . . 75.34 110.92 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -158.05 -54.6 0.07 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.239 -0.437 . . . . 74.2 110.89 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . . . . . . . . . 3.3 mp -111.65 -31.13 2.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.184 -0.462 . . . . 73.43 111.135 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 116.191 -0.458 . . . . 71.42 111.158 179.92 . . . . . . . . 1 1 . 1 stop_ save_