data_2e5u_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 2e5u _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.2 pt . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.883 0.373 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -64.63 -33.91 77.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.902 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -59.87 -34.39 55.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.126 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.6 mt -85.04 -33.16 22.56 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.92 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.07 -41.65 73.85 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.87 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.67 -26.93 64.3 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.049 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.94 -26.52 66.04 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.885 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -74.78 -29.91 61.27 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.109 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.18 -29.5 64.07 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.082 179.932 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -40.49 68.53 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.874 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -64.42 -37.09 86.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -53.02 16.1 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.883 -179.904 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -53.52 -32.74 51.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.07 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -46.07 63.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.901 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -57.57 -46.8 83.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.9 -179.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.22 -41.53 75.81 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.89 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.78 -27.03 67.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -81.78 58.22 3.73 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.956 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.2 m -78.05 -49.4 14.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.894 -179.796 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -56.01 -31.03 62.72 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.887 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -77.86 -27.96 49.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.933 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.2 t0 . . . . . 0 C--N 1.328 -0.334 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.942 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 43.0 mm . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.77 0.319 . . . . 0.0 111.137 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -61.24 -26.4 67.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.873 179.87 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.62 -33.37 60.51 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.27 -51.18 69.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.886 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.26 -37.2 64.41 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.925 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.79 -27.69 65.27 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.128 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 78.4 mm-40 -91.26 -36.1 14.09 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.859 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.51 -33.32 71.21 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.1 -28.71 69.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.144 179.757 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.38 -41.86 32.0 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.907 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.322 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.913 179.806 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 12.9 pt . . . . . 0 N--CA 1.457 -0.115 0 CA-C-O 120.84 0.352 . . . . 0.0 111.187 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.27 -48.27 68.21 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.83 179.854 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -63.81 -33.02 59.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.177 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.21 -37.18 86.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.922 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.63 -40.08 95.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.863 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.4 -41.57 85.21 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.159 -0.473 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -66.56 -33.25 75.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.91 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -69.91 -32.57 70.95 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.115 179.788 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.43 -41.03 80.94 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.076 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.4 -34.01 73.31 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.887 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.77 -40.18 69.46 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.874 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.1 -31.49 72.38 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.876 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -67.46 -56.21 10.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -60.02 -26.27 65.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.862 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.32 -31.78 69.47 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.862 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -36.09 24.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.875 -179.865 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.5 tp -59.49 -46.23 89.41 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.915 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -65.07 -39.6 93.47 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.906 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 4.0 m -55.57 -49.51 72.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.847 -179.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -29.65 68.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.875 -179.901 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.63 -27.52 62.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.896 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 3.0 t0 . . . . . 0 C--N 1.328 -0.346 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.884 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.7 pt . . . . . 0 C--O 1.233 0.188 0 CA-C-O 120.822 0.344 . . . . 0.0 111.094 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -79.16 -35.79 41.42 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.886 179.798 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 51.0 p90 -56.17 -32.26 64.16 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.893 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.79 -28.47 49.25 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.922 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -90.51 -26.81 19.57 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.858 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.16 -26.49 63.0 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.1 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -91.13 -29.29 17.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.943 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 mt -70.88 -36.62 72.86 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.913 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -53.68 -31.99 49.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.09 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.06 -53.65 46.5 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.871 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.9 mttt . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.872 179.83 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.812 0.339 . . . . 0.0 111.11 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.38 -27.15 66.86 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.877 179.883 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 22.0 t -75.57 -46.58 36.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.467 . . . . 0.0 111.141 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.92 -30.12 67.6 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.896 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 17.6 ttp180 -67.89 -42.75 80.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.886 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.41 -39.54 89.05 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.102 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.37 -46.84 84.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.897 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -57.81 -40.44 79.95 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.077 179.877 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.22 -47.09 87.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.082 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 10.7 tptp -61.28 -42.61 98.94 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.919 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -57.68 -46.07 84.76 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.86 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -57.94 -31.46 66.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.863 -179.866 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.0 18.14 14.02 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -113.13 -40.28 3.97 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.87 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -87.98 -34.14 18.16 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.872 -179.883 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -36.95 59.06 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.908 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.99 -31.94 73.18 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -60.78 -32.23 71.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.885 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 28.1 t -64.18 -43.19 95.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -77.42 -35.66 53.92 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.867 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -30.52 71.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.941 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 56.6 t0 . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.828 179.99 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 74.0 mt . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.832 0.348 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -54.31 -36.25 63.52 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.866 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.4 -57.7 11.17 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.841 -179.834 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -57.58 -36.98 72.43 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.898 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -65.34 -29.01 69.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.875 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -53.08 -35.03 59.12 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.073 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.47 -31.63 62.14 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.893 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 13.9 tp -74.47 -35.02 63.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.889 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -71.15 -25.93 62.77 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.096 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.35 -28.97 28.61 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.876 179.827 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 64.5 mt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.82 0.343 . . . . 0.0 111.095 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 -68.83 -26.97 65.44 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.88 179.86 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 28.2 t -59.79 -35.97 63.32 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.1 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 7.2 tp -53.11 -39.32 63.33 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.919 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -34.53 78.49 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.873 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.5 -31.89 73.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.108 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.48 -43.99 95.69 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.897 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -62.03 -44.23 97.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.06 179.845 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -66.24 -26.26 67.28 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.134 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -41.26 96.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.859 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -78.14 -26.44 47.83 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.893 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 7.0 ttm180 -60.51 -27.71 67.82 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.889 -179.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -57.9 -61.12 2.76 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.097 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.76 -28.19 68.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.882 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.32 -26.39 63.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.83 -179.856 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 10.3 ttp85 -66.4 -58.33 5.51 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.95 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 16.2 tp -60.68 -39.69 89.39 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.897 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -85.1 54.71 3.19 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.897 179.891 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.21 -64.3 1.19 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.872 -179.855 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.27 -33.06 40.12 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.864 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 25.8 mm100 -68.77 -37.47 79.36 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.919 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.4 t0 . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.826 179.959 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.846 0.355 . . . . 0.0 111.116 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.46 -31.57 11.93 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.899 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 20.7 m-85 -67.0 -55.74 13.15 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.864 -179.829 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 -26.08 47.47 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.892 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.58 -27.35 37.46 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.915 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.46 -37.3 80.07 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.099 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -61.54 -36.26 80.07 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.864 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -35.02 79.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.944 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.53 -29.53 70.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.1 179.741 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -82.56 -65.11 1.05 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.899 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.0 mttt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.883 179.847 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.4 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.791 0.329 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.67 -32.06 73.42 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.806 179.868 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 37.7 t -62.8 -37.73 79.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.14 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.98 -38.91 68.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.925 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.75 -51.67 63.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.851 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.27 -29.18 68.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.14 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -36.5 81.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.901 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.31 -35.39 77.73 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.078 179.873 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.56 -28.92 69.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.266 -0.425 . . . . 0.0 111.128 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.6 tptt -73.38 -32.39 64.46 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -64.05 -37.49 87.62 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.898 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -33.46 76.06 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.883 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.76 -33.63 75.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.089 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -59.58 -70.69 0.15 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.858 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.0 -29.19 27.82 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.902 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -62.99 -47.79 81.64 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.883 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.24 -50.58 66.85 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -88.79 52.15 2.35 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.929 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.28 -27.33 24.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.828 -179.749 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -43.47 94.36 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.909 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.26 -28.86 53.71 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.899 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.7 t70 . . . . . 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.836 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.8 mp . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.876 0.37 . . . . 0.0 111.145 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -96.69 -27.5 14.75 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.808 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -53.72 -33.38 55.43 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.894 -179.888 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.47 -32.13 64.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.88 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -33.26 67.04 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.886 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.68 -27.77 61.4 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.108 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -75.71 -27.97 58.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.849 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.3 mp -55.0 -30.13 58.82 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -74.93 -52.17 11.91 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.128 179.777 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -48.4 67.13 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.935 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.9 179.806 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pt . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.803 0.335 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.77 -41.95 99.47 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.796 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 63.6 t -63.65 -45.42 97.52 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.134 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -35.97 79.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -70.23 -26.74 64.0 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.91 -41.53 86.95 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.098 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 16.1 tttm -69.34 -30.51 68.56 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.905 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.68 -34.03 71.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.113 179.823 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.96 -47.03 79.07 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.151 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -59.74 -49.25 78.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.906 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.05 -32.34 70.82 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.886 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.2 -33.14 68.96 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.877 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.49 -41.5 60.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.077 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.12 -53.8 52.67 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.915 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.9 mmt-85 -53.43 -42.63 67.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -55.98 -58.87 6.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.889 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.6 mp -55.16 -32.47 62.16 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.931 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -88.41 51.99 2.33 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.904 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -95.7 -39.29 9.96 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.876 -179.847 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.85 -38.82 73.23 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -32.34 72.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.927 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.4 t0 . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.872 179.946 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.838 0.352 . . . . 0.0 111.147 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 34.9 t70 -98.18 -38.12 9.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.813 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 38.9 t80 -59.72 -51.65 68.87 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.846 -179.857 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 7.9 mttt -66.44 -28.18 68.4 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.928 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.2 tpp85 -72.42 -45.2 60.74 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.899 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.37 -31.1 71.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.072 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.32 -30.35 64.71 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.844 -179.867 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.2 tt -82.23 -44.63 16.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.943 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.59 -30.6 67.33 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.124 179.741 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.29 -31.73 54.63 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.322 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.912 179.84 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 50.8 mm . . . . . 0 N--CA 1.457 -0.091 0 CA-C-O 120.854 0.359 . . . . 0.0 111.15 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -62.02 -36.28 81.1 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.921 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.3 -33.34 53.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.123 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.3 tp -81.19 -34.44 32.3 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.903 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.91 -31.97 63.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.37 -45.14 88.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.198 -0.456 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 3.9 mtpp -68.13 -34.01 75.57 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.15 -32.63 64.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.101 179.818 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.51 -47.81 30.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.089 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.17 -29.63 69.91 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.78 -43.62 68.37 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.918 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -41.21 97.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -68.13 -44.35 76.28 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.15 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.49 -34.89 65.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.92 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 -77.07 -29.03 54.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.895 -179.906 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.2 -48.08 83.23 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.86 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -62.86 -39.24 93.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -66.46 -42.21 87.9 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.844 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 15.1 m -71.92 -31.0 65.94 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.885 -179.768 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 47.9 tt0 -59.43 -30.76 68.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.957 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -74.95 -30.24 61.17 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.908 179.938 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.815 0.34 . . . . 0.0 111.129 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 22.2 t70 -92.55 -28.6 16.66 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.942 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -93.33 -31.01 14.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.928 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 mttp -69.25 -27.22 65.25 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.892 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.98 -47.92 33.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.851 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.23 -30.08 69.06 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.069 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -63.44 -58.06 8.25 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.86 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 63.0 mt -59.13 -29.19 67.22 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.898 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -66.22 -64.46 0.85 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.138 179.771 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 mt -55.01 -41.42 71.27 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.894 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.889 179.81 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 7.0 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.862 0.363 . . . . 0.0 111.175 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.33 -38.45 91.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.82 179.872 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.72 -34.06 57.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -60.17 -54.75 42.17 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.912 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -64.23 -30.5 71.55 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.885 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -70.92 -37.75 72.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.095 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -61.29 -38.8 88.09 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.898 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -65.4 -37.71 87.77 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.131 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.83 -28.68 66.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.062 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 13.9 tptp -65.96 -40.27 91.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.27 -26.4 61.08 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.863 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 39.2 ttt180 -67.11 -35.76 80.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.92 -42.74 99.9 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.106 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -53.09 -35.79 59.98 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.858 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.6 tmt_? -69.63 -45.48 68.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.889 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -36.66 83.49 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.865 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.8 -58.79 6.18 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.9 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -88.47 54.17 2.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.916 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 94.4 p -62.74 -49.29 75.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.89 -179.826 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -86.37 -35.81 19.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.941 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.36 -44.37 91.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.922 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.6 t70 . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.87 179.936 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--O 1.232 0.172 0 CA-C-O 120.796 0.331 . . . . 0.0 111.099 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -86.73 -29.66 22.22 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.849 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -53.68 -57.26 11.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.88 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -59.8 -28.55 67.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.925 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.33 -43.49 94.46 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -67.11 -30.95 71.1 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.105 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.43 -26.72 66.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.898 -179.906 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -41.32 35.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.901 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -57.35 -25.44 59.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.107 179.778 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -55.74 31.12 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.936 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 179.837 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 4.1 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.831 0.348 . . . . 0.0 111.106 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -66.59 -49.24 66.99 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.835 179.891 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 33.6 m -70.86 -33.21 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.1 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.09 -32.08 73.34 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.903 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 45.1 ttm-85 -66.14 -49.03 68.87 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.852 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.57 -30.06 70.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.113 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 17.4 tttt -72.78 -26.4 61.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.19 -46.48 61.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.083 179.848 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.32 -43.62 98.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.09 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.5 -33.54 71.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -64.88 -33.86 77.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -80.23 -26.92 38.85 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.827 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -65.3 -32.22 73.76 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.082 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -90.32 -29.74 17.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.884 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -71.03 -32.33 69.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.818 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.0 -26.42 60.44 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.881 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.91 -41.27 62.35 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.944 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -76.1 -32.17 59.08 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.931 179.878 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 1.6 m -56.89 -42.87 80.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.86 -179.762 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -28.99 67.94 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.897 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.4 tp-100 -83.81 -38.83 20.75 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.918 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 38.8 t70 . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.89 179.963 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt . . . . . 0 C--O 1.231 0.082 0 CA-C-O 120.851 0.358 . . . . 0.0 111.099 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.5 t0 -99.8 -26.51 14.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.864 179.861 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -36.92 85.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.854 -179.855 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.97 -32.63 74.0 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.876 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -63.41 -28.47 70.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.88 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.73 -36.21 83.54 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.096 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -62.49 -34.41 76.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -28.19 68.35 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.929 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -82.32 -40.74 21.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.078 179.793 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.4 tp -57.4 -57.33 13.12 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.869 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.887 179.856 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.861 0.362 . . . . 0.0 111.133 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 m-20 -57.12 -32.54 66.43 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.902 179.852 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 26.8 m -70.93 -33.43 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.082 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -45.82 67.36 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -59.05 -32.69 69.99 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.842 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.89 -51.24 65.42 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.113 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -65.27 -34.42 78.32 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.889 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.58 -36.02 82.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.101 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.33 -27.68 67.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.111 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.32 -47.16 58.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.906 179.944 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 -54.52 -39.14 67.34 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.876 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -63.41 -35.04 79.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.865 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -64.84 -54.34 32.54 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.154 179.921 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -54.48 -38.36 66.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.894 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -56.92 15.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.892 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.8 mmm-85 -62.31 -28.84 70.02 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.895 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -92.54 15.13 14.88 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.991 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 16.9 tp60 -88.61 50.82 2.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.847 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 96.4 p -89.62 -32.09 17.25 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.833 -179.8 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.71 -30.32 63.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.921 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -67.26 -26.31 66.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.931 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.809 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 75.3 mt . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.844 0.354 . . . . 0.0 111.096 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -87.72 -27.85 22.13 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.892 179.844 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -68.29 -41.36 81.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.85 -179.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 6.9 ttmt -66.73 -28.06 68.12 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.909 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 ttm180 -63.06 -55.44 25.45 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.875 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.93 -42.92 72.87 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.092 179.907 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.37 -43.57 96.44 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.885 -179.907 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.06 -46.61 65.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.882 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -75.56 -27.48 58.64 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.097 179.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.71 -46.78 86.57 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.881 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.2 mmpt? . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.922 179.833 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 47.1 mm . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.875 0.369 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.2 -33.78 69.65 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.865 179.865 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 82.1 t -62.65 -42.26 95.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.114 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.15 -39.4 92.48 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.905 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 ttp85 -67.32 -41.54 85.11 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.876 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.95 -49.87 64.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.085 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -59.61 -39.79 85.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.93 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.31 -45.59 80.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.159 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.45 -40.47 61.89 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.054 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -45.75 88.25 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.897 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -67.32 -32.07 72.78 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.839 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -62.16 -38.97 91.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.853 -179.901 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.15 -30.29 62.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.128 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -32.16 71.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.856 -179.9 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -81.54 -29.18 33.6 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.857 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -33.64 76.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.848 -179.877 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.3 mp -68.75 -51.84 36.94 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.945 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -87.42 57.95 4.7 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.944 179.878 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.9 t -95.22 -58.24 2.2 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.845 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 36.6 tt0 -56.25 -42.28 77.12 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.928 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -59.22 -28.84 67.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.95 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.862 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.1 pt . . . . . 0 N--CA 1.457 -0.077 0 CA-C-O 120.823 0.344 . . . . 0.0 111.102 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -89.03 -30.3 18.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.92 179.808 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -53.12 -57.85 9.02 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.868 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.66 -34.43 71.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.836 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 2.4 tpt180 -53.35 -34.54 57.93 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -81.18 -31.16 34.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.142 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -67.82 -26.35 66.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.867 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.8 mp -84.55 -31.84 24.17 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.944 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -68.47 -33.21 73.78 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.113 179.769 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.77 27.6 3.86 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.902 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.935 179.856 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 42.4 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.828 0.346 . . . . 0.0 111.174 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -62.9 -51.86 65.33 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.866 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 27.2 m -58.98 -33.16 49.24 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.105 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 77.6 mt -67.16 -55.02 15.88 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.856 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.25 -29.72 70.02 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.887 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.46 -37.45 81.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.166 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.22 -27.81 63.75 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.914 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.2 -36.13 71.81 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.062 179.834 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.63 -47.85 44.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.121 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -52.18 -44.42 64.65 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 15.8 tp10 -64.05 -31.7 72.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.844 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -49.79 62.94 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.827 -179.85 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -56.81 -32.34 65.62 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.089 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.24 -32.69 73.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.903 -179.906 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -72.81 -53.56 11.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.924 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 16.2 mtt85 -57.15 -45.52 83.5 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.842 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.94 -32.37 69.53 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.858 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -74.21 -29.1 61.57 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.934 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.7 -27.56 40.69 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.866 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.72 -60.5 3.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.915 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.54 -33.07 74.78 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.917 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.896 179.979 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.1 pp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.808 0.337 . . . . 0.0 111.172 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -99.06 -43.88 6.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.834 179.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -79.0 -28.0 43.36 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 23.6 mmtt -73.61 -27.08 61.1 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.891 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.67 -41.5 37.95 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.86 -33.22 71.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.138 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -70.31 -26.44 63.78 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.868 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 tp -73.82 -33.8 64.31 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.9 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -69.27 -36.97 77.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.09 179.833 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.4 tp -52.53 -56.33 15.96 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.875 179.862 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 37.9 mm . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.807 0.336 . . . . 0.0 111.117 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -57.5 -32.96 67.53 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.853 179.861 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 21.9 t -58.98 -49.22 83.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.078 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.57 85.14 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.961 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.58 -38.09 66.28 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.817 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -69.92 -35.18 74.37 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.075 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.78 -34.02 66.66 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.973 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -72.79 -41.44 64.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.119 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.09 -31.48 71.16 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -47.6 66.36 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.883 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 63.8 tt0 -53.28 -39.12 63.7 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.883 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.12 -27.75 35.42 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.893 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -58.69 -32.25 68.98 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.896 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -79.75 -43.23 22.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.909 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 13.7 ttp180 -63.15 -30.42 71.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.879 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.24 -30.26 54.46 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.861 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 8.8 tp -69.3 -41.59 76.58 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.933 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.2 mt-30 -85.88 54.71 3.23 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.916 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.9 t -78.31 -36.46 46.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.803 -179.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.51 -35.71 68.33 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.84 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -55.63 -40.98 72.88 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 66.5 m-20 . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.858 179.931 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.2 pt . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.853 0.359 . . . . 0.0 111.162 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -88.88 -46.83 8.62 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.906 179.855 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 37.0 m-85 -86.54 -29.17 22.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.875 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.0 -47.76 76.38 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.909 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.12 -26.37 64.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.867 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.05 -42.05 97.74 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.107 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -75.63 -32.48 60.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.889 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.9 mt -59.64 -33.03 70.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.922 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.04 -34.93 72.49 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.132 179.783 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.47 -61.68 1.69 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.346 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.874 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 17.9 pt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.807 0.337 . . . . 0.0 111.121 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -57.48 -50.81 71.84 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.895 179.885 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 17.7 m -56.71 -38.05 55.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.085 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.8 tt -64.97 -28.51 69.57 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.962 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 mtt-85 -72.88 -48.26 38.94 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.931 179.87 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -57.23 -26.56 60.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.104 179.908 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -67.09 -32.82 74.23 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.887 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.25 65.61 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.069 179.863 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.4 -40.63 96.16 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.108 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.03 -35.4 80.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.885 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -72.59 -40.04 66.88 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.837 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.4 ttm180 -69.83 -33.18 71.97 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.889 -179.901 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -60.12 -52.25 66.14 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -52.82 -37.31 59.83 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.871 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -68.49 -46.32 69.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.853 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -58.57 -45.99 87.85 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.847 -179.856 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.08 -41.26 92.08 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.875 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -83.16 56.44 3.51 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.898 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -67.83 -33.92 75.73 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.859 -179.83 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -61.55 -26.25 67.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.921 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -53.2 -29.06 29.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.869 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 28.5 m-20 . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.83 179.98 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.8 tt . . . . . 0 C--O 1.232 0.141 0 CA-C-O 120.813 0.34 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -67.97 -32.28 72.59 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.85 179.898 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 48.5 t80 -77.82 -47.25 19.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.911 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.61 -33.16 65.98 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -76.25 -36.0 58.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.943 179.921 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.38 -43.78 93.43 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.139 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 21.5 mt-10 -61.63 -28.94 69.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.879 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.7 tt -58.05 -47.94 81.59 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.945 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -73.51 -26.66 60.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.081 179.797 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.1 tp -101.21 37.99 1.66 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.897 179.843 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 3.7 mp . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.817 0.341 . . . . 0.0 111.132 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 99.2 m-20 -70.49 -26.82 63.79 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.88 179.84 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.9 t -63.18 -39.46 85.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.061 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.3 tp -75.97 -27.4 57.47 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.892 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.52 -32.26 66.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.848 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -65.47 -45.73 82.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.18 -36.25 79.34 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.75 -33.04 74.77 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.041 179.817 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -69.19 -33.99 74.21 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.096 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -70.49 -40.72 73.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.953 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -68.74 -52.58 29.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.909 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.0 ttp180 -53.43 -35.04 60.02 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.19 -50.86 70.14 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.117 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.01 -29.42 70.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.893 -179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.4 ttt-85 -67.82 -29.99 69.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.14 -29.47 16.48 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.904 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.77 -31.98 73.26 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.963 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -78.41 -32.73 48.87 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.929 179.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.0 p -58.2 -33.63 69.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.883 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 19.9 tm0? -85.34 -28.17 25.39 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.881 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.01 -26.67 68.37 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 28.4 pt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.847 0.356 . . . . 0.0 111.166 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -69.54 -30.07 67.8 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -53.12 -59.27 4.75 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.824 -179.847 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -36.81 84.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.893 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.01 -29.98 61.16 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.847 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -72.29 -43.1 64.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.103 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.51 -49.78 76.19 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.878 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.6 tt -66.76 -31.46 72.11 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.921 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.53 -43.08 93.57 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.077 179.804 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.94 -42.83 89.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.917 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 3.4 ttmt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.903 179.883 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pp . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.834 0.349 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -57.25 -53.17 61.17 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.877 179.829 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 47.2 t -54.73 -38.11 42.39 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.105 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -54.26 44.36 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.82 -45.13 82.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.878 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -61.16 -43.94 98.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.185 -0.462 . . . . 0.0 111.093 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -67.8 -36.58 80.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.902 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -66.63 -35.18 79.55 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.08 179.826 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -63.9 -37.21 86.57 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.072 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -67.49 -44.82 77.59 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.925 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 74.3 tt0 -65.69 -41.53 92.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.892 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.33 -55.92 28.73 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.822 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.96 -34.8 66.04 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.117 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 31.4 tp10 -58.21 -45.86 86.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.825 -179.896 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 43.4 mtt180 -68.19 -31.12 70.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.871 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.7 ttm-85 -58.86 -29.73 67.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.853 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.89 -55.47 3.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.915 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 37.5 mt-30 -88.96 50.89 2.03 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.934 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 12.2 t -77.08 -29.49 55.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.87 -179.801 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -54.13 -30.82 50.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.896 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -71.65 -45.54 61.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.911 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.851 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.3 pt . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.845 0.355 . . . . 0.0 111.153 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -72.08 -49.0 39.92 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.865 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 21.2 t80 -55.15 -29.75 58.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.003 0.43 . . . . 0.0 110.948 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.35 -45.73 89.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.923 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.58 -35.81 81.11 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.878 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.33 -28.84 66.59 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.105 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -39.26 79.27 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.878 -179.911 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.15 -31.3 65.84 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.906 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -76.07 -35.24 59.48 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.092 179.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.01 -36.45 67.95 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.942 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.93 179.782 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.1 pt . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.805 0.335 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -70.49 -50.02 42.33 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.841 179.86 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 34.8 m -68.84 -33.7 60.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.135 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.5 tp -62.34 -42.29 99.27 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.927 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.78 -55.2 35.17 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.85 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.94 -38.09 72.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.14 179.907 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -62.64 -44.22 96.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.924 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.12 68.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.235 -0.439 . . . . 0.0 111.103 179.785 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.42 -43.12 97.09 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.114 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -61.9 -45.01 95.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.882 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -57.91 -40.31 80.05 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.871 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 -61.88 -28.5 69.55 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.869 -179.897 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -66.18 -57.69 7.07 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.116 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.03 -39.41 85.8 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.869 -179.926 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.86 -36.9 81.11 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.888 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -52.15 -37.68 55.28 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.907 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.3 mt -83.4 -28.56 28.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.887 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -72.2 -26.93 62.24 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.923 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -35.01 61.02 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.892 -179.847 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -54.11 -51.67 63.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.92 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -67.47 -27.95 67.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.88 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 55.0 m-20 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.846 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.0 pt . . . . . 0 C--O 1.231 0.12 0 CA-C-O 120.801 0.334 . . . . 0.0 111.144 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -95.87 -30.7 13.51 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.885 179.838 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.46 -37.47 16.95 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.89 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.42 -27.67 68.7 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.66 -29.59 17.65 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.859 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.53 99.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 22.6 pt-20 -64.89 -35.68 81.93 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.879 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.47 -27.06 45.92 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.853 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -86.08 -47.36 9.61 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.76 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.6 mt -55.33 -65.94 0.5 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.957 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 5.5 pttt . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.8 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 30.3 mm . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.858 0.361 . . . . 0.0 111.107 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -57.49 -52.33 65.83 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 179.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.9 m -61.56 -33.84 59.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.103 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.36 -46.29 77.24 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.957 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 7.5 ttt85 -69.39 -30.65 68.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.882 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.23 -41.6 75.95 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.1 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.5 mtmt -68.99 -33.59 73.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -64.83 -32.77 74.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.136 179.787 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -70.16 -30.48 67.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.093 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -37.44 75.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.896 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.1 tm-20 -79.65 -39.85 30.5 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.879 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.41 -40.18 93.07 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.877 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.62 -60.67 3.11 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.124 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.5 -35.48 68.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.87 -179.92 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -66.24 -37.86 86.52 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.87 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -56.82 -38.01 72.0 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.4 tp -68.01 -41.45 82.19 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.949 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -54.84 -43.16 72.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.909 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 58.1 m -56.11 -33.93 65.57 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.793 -179.793 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.01 -37.13 67.05 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -63.5 -59.05 5.15 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.881 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.847 -179.993 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.9 tt . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.812 0.339 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -64.4 -29.06 70.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.904 179.815 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -80.13 -46.97 15.5 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.848 -179.884 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.05 -38.32 90.65 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.874 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -61.07 -28.73 69.29 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.86 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.58 -27.53 61.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -84.06 -39.64 19.33 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.847 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.13 -42.92 73.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -56.24 -36.01 68.02 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.094 179.744 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.2 tp -98.49 45.19 1.01 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.924 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 6.3 mttm . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.927 179.842 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 43.1 mt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.819 0.342 . . . . 0.0 111.078 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -70.36 -29.56 66.26 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.876 179.867 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -55.65 -33.96 34.72 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.109 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 5.6 tp -57.64 -36.68 72.17 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.89 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 53.3 mmm-85 -54.17 -40.97 68.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.457 . . . . 0.0 110.913 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.84 -27.28 67.96 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.117 179.922 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.4 tptt -66.88 -33.83 76.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.89 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.75 -37.18 73.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.099 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.84 -35.48 62.39 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.076 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -27.75 62.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.91 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -73.42 -34.57 65.54 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.91 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.4 ttm180 -63.89 -32.53 74.08 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.849 -179.911 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -80.11 -32.73 39.07 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.11 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.3 tm-20 -66.85 -44.97 79.63 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.928 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -27.27 59.56 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.865 -179.907 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -72.53 -26.72 61.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.887 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.47 -48.8 59.61 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.914 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -87.39 58.96 5.25 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.902 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.01 -34.31 65.69 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.877 -179.848 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 18.6 mp0 -56.77 -31.46 64.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.912 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -77.08 -34.75 56.97 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.895 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.9 t70 . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.861 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 46.5 mm . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.836 0.351 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.61 -31.53 68.16 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.833 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -58.1 -44.78 87.83 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.91 -179.93 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.45 -34.33 75.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.91 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.35 -42.31 81.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.884 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.07 -38.17 72.48 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.149 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -30.72 70.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.06 -42.47 23.65 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.927 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.82 -31.92 68.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.168 179.757 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.46 -59.31 4.58 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.843 179.817 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 75.0 mt . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.816 0.341 . . . . 0.0 111.136 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -66.48 -29.33 69.42 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.856 179.873 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 55.1 t -65.02 -33.66 65.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.166 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.8 mp -68.15 -36.23 79.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 22.1 ttt85 -63.61 -55.8 20.85 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.885 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.63 -33.54 72.94 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.076 179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.74 -42.12 78.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.93 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.35 -37.26 80.32 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.811 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.49 -41.38 84.61 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.077 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 21.0 tttm -61.6 -40.91 96.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.925 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.28 -41.71 96.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.869 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.04 -28.39 69.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.82 -179.903 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -72.89 -34.93 66.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.067 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 26.4 tt0 -74.61 -41.57 60.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.903 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -36.03 62.97 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.928 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -70.95 -28.02 64.18 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.868 -179.885 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 29.9 mt -73.89 -43.71 57.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.9 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.7 tm0? -64.09 -33.29 75.42 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.932 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 21.7 t -59.61 -40.67 88.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.857 -179.807 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -62.05 -30.3 70.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.894 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -64.53 -47.54 78.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.887 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 179.966 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.831 0.348 . . . . 0.0 111.1 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 -73.31 -47.39 43.04 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.88 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -63.04 -29.95 71.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.883 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -65.39 -41.49 93.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.899 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.5 -36.07 52.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.09 -37.11 73.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.12 179.898 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.8 -29.78 66.05 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.931 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.94 -29.9 65.53 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.911 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -81.57 -28.02 34.04 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.127 179.752 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.52 -46.6 53.84 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 16.3 pttt . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.905 179.83 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.2 pt . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.883 0.373 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -64.63 -33.91 77.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.902 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -59.87 -34.39 55.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.126 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.6 mt -85.04 -33.16 22.56 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.92 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.07 -41.65 73.85 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.87 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.67 -26.93 64.3 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.049 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.94 -26.52 66.04 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.885 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -74.78 -29.91 61.27 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.109 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.18 -29.5 64.07 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.082 179.932 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -40.49 68.53 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.874 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -64.42 -37.09 86.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -53.02 16.1 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.883 -179.904 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -53.52 -32.74 51.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.07 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -46.07 63.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.901 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -57.57 -46.8 83.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.9 -179.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.22 -41.53 75.81 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.89 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.78 -27.03 67.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -81.78 58.22 3.73 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.956 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.2 m -78.05 -49.4 14.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.894 -179.796 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -56.01 -31.03 62.72 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.887 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -77.86 -27.96 49.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.933 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -99.53 35.63 1.93 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -99.97 -30.95 11.71 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.822 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 43.0 mm -70.64 -53.57 21.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -61.24 -26.4 67.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.873 179.87 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.62 -33.37 60.51 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.27 -51.18 69.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.886 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.26 -37.2 64.41 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.925 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.79 -27.69 65.27 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.128 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 78.4 mm-40 -91.26 -36.1 14.09 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.859 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.51 -33.32 71.21 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.1 -28.71 69.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.144 179.757 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.38 -41.86 32.0 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.907 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.4 105.61 9.56 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.913 179.806 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.18 14.14 16.9 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.897 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.08 -34.99 72.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.069 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.86 -34.53 65.53 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.823 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -72.28 -46.51 55.53 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.89 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.54 -31.64 56.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.875 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 10.5 mt . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.98 179.951 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 12.9 pt . . . . . 0 N--CA 1.457 -0.115 0 CA-C-O 120.84 0.352 . . . . 0.0 111.187 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.27 -48.27 68.21 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.83 179.854 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -63.81 -33.02 59.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.177 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.21 -37.18 86.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.922 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.63 -40.08 95.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.863 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.4 -41.57 85.21 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.159 -0.473 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -66.56 -33.25 75.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.91 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -69.91 -32.57 70.95 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.115 179.788 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.43 -41.03 80.94 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.076 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.4 -34.01 73.31 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.887 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.77 -40.18 69.46 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.874 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.1 -31.49 72.38 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.876 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -67.46 -56.21 10.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -60.02 -26.27 65.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.862 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.32 -31.78 69.47 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.862 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -36.09 24.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.875 -179.865 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.5 tp -59.49 -46.23 89.41 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.915 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -65.07 -39.6 93.47 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.906 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 4.0 m -55.57 -49.51 72.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.847 -179.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -29.65 68.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.875 -179.901 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.63 -27.52 62.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.896 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -57.65 -26.75 62.07 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.884 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -76.23 -44.52 37.21 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.7 pt -103.33 43.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.336 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -79.16 -35.79 41.42 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.886 179.798 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 51.0 p90 -56.17 -32.26 64.16 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.893 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.79 -28.47 49.25 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.922 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -90.51 -26.81 19.57 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.858 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.16 -26.49 63.0 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.1 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -91.13 -29.29 17.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.943 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 mt -70.88 -36.62 72.86 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.913 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -53.68 -31.99 49.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.09 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.06 -53.65 46.5 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.871 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.9 mttt -88.01 92.71 9.24 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.872 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.35 -47.56 14.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.874 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.13 -49.95 74.33 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.106 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -41.2 94.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.92 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 58.8 t30 -56.99 -45.95 82.62 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.878 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -52.74 -49.3 65.72 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.366 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.883 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.812 0.339 . . . . 0.0 111.11 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.38 -27.15 66.86 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.877 179.883 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 22.0 t -75.57 -46.58 36.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.467 . . . . 0.0 111.141 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.92 -30.12 67.6 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.896 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 17.6 ttp180 -67.89 -42.75 80.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.886 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.41 -39.54 89.05 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.102 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.37 -46.84 84.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.897 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -57.81 -40.44 79.95 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.077 179.877 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.22 -47.09 87.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.082 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 10.7 tptp -61.28 -42.61 98.94 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.919 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -57.68 -46.07 84.76 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.86 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -57.94 -31.46 66.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.863 -179.866 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.0 18.14 14.02 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -113.13 -40.28 3.97 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.87 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -87.98 -34.14 18.16 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.872 -179.883 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -36.95 59.06 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.908 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.99 -31.94 73.18 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -60.78 -32.23 71.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.885 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 28.1 t -64.18 -43.19 95.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -77.42 -35.66 53.92 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.867 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -30.52 71.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.941 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 56.6 t0 -65.7 -36.23 83.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.828 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -74.9 -30.56 61.32 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.824 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 74.0 mt -81.88 -31.46 10.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.124 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -54.31 -36.25 63.52 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.866 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.4 -57.7 11.17 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.841 -179.834 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -57.58 -36.98 72.43 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.898 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -65.34 -29.01 69.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.875 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -53.08 -35.03 59.12 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.073 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.47 -31.63 62.14 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.893 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 13.9 tp -74.47 -35.02 63.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.889 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -71.15 -25.93 62.77 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.096 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.35 -28.97 28.61 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.94 95.53 4.11 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.876 179.827 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.0 mmt180 -100.06 -44.12 6.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.861 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -93.98 -35.73 12.49 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.124 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 19.6 mmt -58.47 -31.77 68.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.868 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -60.89 -30.98 70.49 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.909 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 61.8 mtt180 -63.52 -38.97 93.16 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.91 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 6.0 mt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.9 -179.993 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 64.5 mt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.82 0.343 . . . . 0.0 111.095 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 -68.83 -26.97 65.44 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.88 179.86 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 28.2 t -59.79 -35.97 63.32 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.1 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 7.2 tp -53.11 -39.32 63.33 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.919 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -34.53 78.49 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.873 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.5 -31.89 73.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.108 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.48 -43.99 95.69 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.897 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -62.03 -44.23 97.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.06 179.845 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -66.24 -26.26 67.28 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.134 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -41.26 96.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.859 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -78.14 -26.44 47.83 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.893 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 7.0 ttm180 -60.51 -27.71 67.82 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.889 -179.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -57.9 -61.12 2.76 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.097 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.76 -28.19 68.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.882 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.32 -26.39 63.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.83 -179.856 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 10.3 ttp85 -66.4 -58.33 5.51 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.95 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 16.2 tp -60.68 -39.69 89.39 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.897 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -85.1 54.71 3.19 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.897 179.891 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.21 -64.3 1.19 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.872 -179.855 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.27 -33.06 40.12 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.864 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 25.8 mm100 -68.77 -37.47 79.36 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.919 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -102.23 34.08 2.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.826 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -54.11 -28.31 38.76 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.882 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.2 mp -96.1 56.11 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.352 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.46 -31.57 11.93 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.899 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 20.7 m-85 -67.0 -55.74 13.15 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.864 -179.829 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 -26.08 47.47 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.892 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.58 -27.35 37.46 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.915 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.46 -37.3 80.07 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.099 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -61.54 -36.26 80.07 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.864 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -35.02 79.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.944 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.53 -29.53 70.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.1 179.741 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -82.56 -65.11 1.05 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.899 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -82.02 101.7 10.5 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.883 179.847 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -122.16 -43.57 2.32 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.858 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -70.38 -30.61 67.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.063 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -55.22 -33.08 62.79 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.889 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 77.6 m-20 -57.27 -47.61 81.01 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.903 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -52.42 -53.31 46.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.881 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 1.7 pp . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.922 -179.975 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.4 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.791 0.329 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.67 -32.06 73.42 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.806 179.868 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 37.7 t -62.8 -37.73 79.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.14 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.98 -38.91 68.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.925 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.75 -51.67 63.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.851 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.27 -29.18 68.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.14 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -36.5 81.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.901 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.31 -35.39 77.73 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.078 179.873 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.56 -28.92 69.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.266 -0.425 . . . . 0.0 111.128 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.6 tptt -73.38 -32.39 64.46 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -64.05 -37.49 87.62 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.898 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -33.46 76.06 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.883 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.76 -33.63 75.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.089 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -59.58 -70.69 0.15 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.858 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.0 -29.19 27.82 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.902 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -62.99 -47.79 81.64 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.883 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.24 -50.58 66.85 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -88.79 52.15 2.35 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.929 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.28 -27.33 24.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.828 -179.749 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -43.47 94.36 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.909 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.26 -28.86 53.71 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.899 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -63.83 -34.35 77.73 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.836 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -55.04 -33.22 62.51 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.867 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.8 mp -107.06 56.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.145 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -96.69 -27.5 14.75 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.808 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -53.72 -33.38 55.43 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.894 -179.888 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.47 -32.13 64.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.88 179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -33.26 67.04 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.886 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.68 -27.77 61.4 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.108 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -75.71 -27.97 58.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.849 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.3 mp -55.0 -30.13 58.82 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -74.93 -52.17 11.91 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.128 179.777 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -48.4 67.13 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.935 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -93.12 110.65 22.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.9 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.2 ttm180 -113.39 -49.0 2.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.822 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -61.2 -27.3 68.33 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.279 -0.419 . . . . 0.0 111.116 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 28.0 ttp -59.23 -38.72 80.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.848 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -62.72 -39.39 93.9 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.884 -179.92 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.08 -56.72 16.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.916 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.916 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pt . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.803 0.335 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.77 -41.95 99.47 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.796 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 63.6 t -63.65 -45.42 97.52 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.134 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -35.97 79.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -70.23 -26.74 64.0 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.91 -41.53 86.95 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.098 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 16.1 tttm -69.34 -30.51 68.56 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.905 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.68 -34.03 71.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.113 179.823 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.96 -47.03 79.07 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.151 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -59.74 -49.25 78.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.906 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.05 -32.34 70.82 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.886 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.2 -33.14 68.96 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.877 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.49 -41.5 60.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.077 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.12 -53.8 52.67 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.915 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.9 mmt-85 -53.43 -42.63 67.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -55.98 -58.87 6.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.889 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.6 mp -55.16 -32.47 62.16 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.931 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -88.41 51.99 2.33 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.904 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -95.7 -39.29 9.96 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.876 -179.847 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.85 -38.82 73.23 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -32.34 72.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.927 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.4 t0 -99.31 40.78 1.19 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.872 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -60.99 -28.21 68.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.855 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp -87.62 56.15 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.147 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 34.9 t70 -98.18 -38.12 9.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.813 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 38.9 t80 -59.72 -51.65 68.87 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.846 -179.857 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 7.9 mttt -66.44 -28.18 68.4 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.928 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.2 tpp85 -72.42 -45.2 60.74 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.899 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.37 -31.1 71.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.072 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.32 -30.35 64.71 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.844 -179.867 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.2 tt -82.23 -44.63 16.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.943 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.59 -30.6 67.33 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.124 179.741 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.29 -31.73 54.63 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.88 171.52 9.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.912 179.84 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 18.3 tpt180 -132.6 -49.77 0.9 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.887 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -60.75 -31.53 70.85 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.131 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 6.2 tpt -69.43 -39.99 77.51 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.885 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -60.56 -32.32 71.4 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.91 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 28.1 mtm180 -74.52 -30.73 61.9 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.84 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 10.8 mt . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.906 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 50.8 mm . . . . . 0 N--CA 1.457 -0.091 0 CA-C-O 120.854 0.359 . . . . 0.0 111.15 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -62.02 -36.28 81.1 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.921 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.3 -33.34 53.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.123 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.3 tp -81.19 -34.44 32.3 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.903 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.91 -31.97 63.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.37 -45.14 88.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.198 -0.456 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 3.9 mtpp -68.13 -34.01 75.57 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.15 -32.63 64.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.101 179.818 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.51 -47.81 30.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.089 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.17 -29.63 69.91 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.78 -43.62 68.37 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.918 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -41.21 97.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -68.13 -44.35 76.28 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.15 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.49 -34.89 65.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.92 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 -77.07 -29.03 54.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.895 -179.906 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.2 -48.08 83.23 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.86 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -62.86 -39.24 93.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -66.46 -42.21 87.9 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.844 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 15.1 m -71.92 -31.0 65.94 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.885 -179.768 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 47.9 tt0 -59.43 -30.76 68.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.957 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -74.95 -30.24 61.17 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -101.77 29.91 4.67 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.908 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -80.12 -59.75 2.59 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.863 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt -100.94 56.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.129 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 22.2 t70 -92.55 -28.6 16.66 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.942 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -93.33 -31.01 14.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.928 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 mttp -69.25 -27.22 65.25 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.892 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.98 -47.92 33.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.851 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.23 -30.08 69.06 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.069 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -63.44 -58.06 8.25 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.86 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 63.0 mt -59.13 -29.19 67.22 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.898 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -66.22 -64.46 0.85 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.138 179.771 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 mt -55.01 -41.42 71.27 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.894 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt -61.81 121.5 13.05 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.889 179.81 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 -119.08 -44.79 2.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.894 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -53.82 -41.35 67.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.134 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.15 -35.28 66.97 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.879 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -66.94 -41.18 87.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.877 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -57.27 13.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.864 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 4.3 mt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.918 -179.985 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 7.0 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.862 0.363 . . . . 0.0 111.175 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.33 -38.45 91.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.82 179.872 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.72 -34.06 57.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -60.17 -54.75 42.17 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.912 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -64.23 -30.5 71.55 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.885 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -70.92 -37.75 72.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.095 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -61.29 -38.8 88.09 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.898 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -65.4 -37.71 87.77 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.131 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.83 -28.68 66.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.062 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 13.9 tptp -65.96 -40.27 91.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.27 -26.4 61.08 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.863 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 39.2 ttt180 -67.11 -35.76 80.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.92 -42.74 99.9 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.106 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -53.09 -35.79 59.98 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.858 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.6 tmt_? -69.63 -45.48 68.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.889 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -36.66 83.49 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.865 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.8 -58.79 6.18 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.9 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -88.47 54.17 2.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.916 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 94.4 p -62.74 -49.29 75.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.89 -179.826 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -86.37 -35.81 19.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.941 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.36 -44.37 91.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.922 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -96.35 34.34 1.63 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.87 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -72.18 -37.93 69.2 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.885 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp -86.83 56.1 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.099 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -86.73 -29.66 22.22 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.849 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -53.68 -57.26 11.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.88 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -59.8 -28.55 67.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.925 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.33 -43.49 94.46 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -67.11 -30.95 71.1 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.105 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.43 -26.72 66.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.898 -179.906 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -41.32 35.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.901 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -57.35 -25.44 59.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.107 179.778 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -55.74 31.12 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.936 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.22 126.16 34.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 179.837 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.32 -26.59 21.03 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.886 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -61.84 -25.23 67.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.06 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 14.5 mmt -64.19 -36.97 85.81 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.845 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -57.06 -31.39 65.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.907 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 18.7 tpt180 -53.85 -55.42 26.8 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.915 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 35.5 tp . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.914 -179.963 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 4.1 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.831 0.348 . . . . 0.0 111.106 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -66.59 -49.24 66.99 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.835 179.891 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 33.6 m -70.86 -33.21 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.1 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.09 -32.08 73.34 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.903 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 45.1 ttm-85 -66.14 -49.03 68.87 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.852 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.57 -30.06 70.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.113 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 17.4 tttt -72.78 -26.4 61.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.19 -46.48 61.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.083 179.848 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.32 -43.62 98.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.09 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.5 -33.54 71.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -64.88 -33.86 77.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -80.23 -26.92 38.85 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.827 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -65.3 -32.22 73.76 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.082 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -90.32 -29.74 17.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.884 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -71.03 -32.33 69.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.818 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.0 -26.42 60.44 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.881 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.91 -41.27 62.35 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.944 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -76.1 -32.17 59.08 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.931 179.878 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 1.6 m -56.89 -42.87 80.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.86 -179.762 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -28.99 67.94 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.897 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.4 tp-100 -83.81 -38.83 20.75 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.918 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -58.75 -40.42 83.82 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -65.44 -52.88 50.02 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.859 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt -86.47 56.1 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.099 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.5 t0 -99.8 -26.51 14.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.864 179.861 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -36.92 85.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.854 -179.855 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.97 -32.63 74.0 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.876 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -63.41 -28.47 70.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.88 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.73 -36.21 83.54 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.096 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -62.49 -34.41 76.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -28.19 68.35 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.929 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -82.32 -40.74 21.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.078 179.793 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.4 tp -57.4 -57.33 13.12 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.869 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -56.68 102.07 0.07 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.887 179.856 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -108.78 -36.6 6.1 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.908 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -52.59 -38.25 59.68 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.119 179.915 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -39.99 73.4 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.901 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 55.0 m-20 -68.91 -31.67 70.76 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.905 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.34 -29.26 65.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.872 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 5.1 mp . . . . . 0 C--N 1.328 -0.358 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.914 179.94 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.861 0.362 . . . . 0.0 111.133 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 m-20 -57.12 -32.54 66.43 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.902 179.852 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 26.8 m -70.93 -33.43 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.082 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -45.82 67.36 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -59.05 -32.69 69.99 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.842 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.89 -51.24 65.42 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.113 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -65.27 -34.42 78.32 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.889 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.58 -36.02 82.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.101 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.33 -27.68 67.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.111 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.32 -47.16 58.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.906 179.944 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 -54.52 -39.14 67.34 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.876 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -63.41 -35.04 79.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.865 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -64.84 -54.34 32.54 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.154 179.921 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -54.48 -38.36 66.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.894 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -56.92 15.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.892 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.8 mmm-85 -62.31 -28.84 70.02 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.895 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -92.54 15.13 14.88 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.991 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 16.9 tp60 -88.61 50.82 2.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.847 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 96.4 p -89.62 -32.09 17.25 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.833 -179.8 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.71 -30.32 63.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.921 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -67.26 -26.31 66.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.931 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -96.48 37.53 1.26 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.809 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.4 p-10 -65.44 -36.49 84.06 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.821 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 75.3 mt -55.34 -32.23 28.72 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.366 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.096 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -87.72 -27.85 22.13 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.892 179.844 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -68.29 -41.36 81.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.85 -179.913 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 6.9 ttmt -66.73 -28.06 68.12 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.909 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 ttm180 -63.06 -55.44 25.45 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.875 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.93 -42.92 72.87 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.092 179.907 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.37 -43.57 96.44 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.885 -179.907 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.06 -46.61 65.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.882 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -75.56 -27.48 58.64 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.097 179.814 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.71 -46.78 86.57 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.881 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.2 mmpt? -84.2 86.66 7.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.922 179.833 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.5 -39.92 16.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.235 -0.438 . . . . 0.0 110.917 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.56 -41.28 89.81 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.087 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 3.4 mtp -61.9 -46.72 88.15 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.911 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -57.94 -31.16 66.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.902 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.09 -55.9 24.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.867 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.954 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 47.1 mm . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.875 0.369 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.2 -33.78 69.65 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.865 179.865 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 82.1 t -62.65 -42.26 95.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.114 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.15 -39.4 92.48 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.905 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 ttp85 -67.32 -41.54 85.11 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.876 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.95 -49.87 64.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.085 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -59.61 -39.79 85.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.93 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.31 -45.59 80.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.159 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.45 -40.47 61.89 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.054 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -45.75 88.25 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.897 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -67.32 -32.07 72.78 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.839 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -62.16 -38.97 91.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.853 -179.901 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.15 -30.29 62.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.128 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -32.16 71.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.856 -179.9 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -81.54 -29.18 33.6 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.857 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -33.64 76.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.848 -179.877 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.3 mp -68.75 -51.84 36.94 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.945 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -87.42 57.95 4.7 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.944 179.878 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.9 t -95.22 -58.24 2.2 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.845 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 36.6 tt0 -56.25 -42.28 77.12 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.928 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -59.22 -28.84 67.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.95 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.56 -32.97 68.69 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.862 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 38.7 t0 -71.25 -32.58 68.91 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.877 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.1 pt -101.3 45.0 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -89.03 -30.3 18.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.92 179.808 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -53.12 -57.85 9.02 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.868 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.66 -34.43 71.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.836 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 2.4 tpt180 -53.35 -34.54 57.93 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -81.18 -31.16 34.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.142 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -67.82 -26.35 66.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.867 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.8 mp -84.55 -31.84 24.17 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.944 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -68.47 -33.21 73.78 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.113 179.769 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.77 27.6 3.86 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.902 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.77 174.35 0.11 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.935 179.856 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 15.1 ptt180 -116.86 14.12 15.12 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.851 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -75.21 -39.29 60.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.103 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 18.7 mtm -75.48 -32.0 60.42 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.872 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -65.48 -47.87 74.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.9 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 7.3 ttm-85 -53.8 -39.55 65.57 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.867 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.918 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 42.4 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.828 0.346 . . . . 0.0 111.174 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -62.9 -51.86 65.33 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.866 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 27.2 m -58.98 -33.16 49.24 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.105 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 77.6 mt -67.16 -55.02 15.88 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.856 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.25 -29.72 70.02 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.887 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.46 -37.45 81.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.166 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.22 -27.81 63.75 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.914 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.2 -36.13 71.81 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.062 179.834 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.63 -47.85 44.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.121 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -52.18 -44.42 64.65 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 15.8 tp10 -64.05 -31.7 72.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.844 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -49.79 62.94 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.827 -179.85 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -56.81 -32.34 65.62 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.089 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.24 -32.69 73.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.903 -179.906 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -72.81 -53.56 11.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.924 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 16.2 mtt85 -57.15 -45.52 83.5 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.842 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.94 -32.37 69.53 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.858 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -74.21 -29.1 61.57 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.934 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.7 -27.56 40.69 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.866 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.72 -60.5 3.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.915 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.54 -33.07 74.78 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.917 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -97.38 42.02 1.1 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.896 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -101.39 -41.75 6.54 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.86 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.1 pp -100.07 34.25 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 0.0 111.172 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -99.06 -43.88 6.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.834 179.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -79.0 -28.0 43.36 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 23.6 mmtt -73.61 -27.08 61.1 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.891 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.67 -41.5 37.95 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.86 -33.22 71.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.138 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -70.31 -26.44 63.78 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.868 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 tp -73.82 -33.8 64.31 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.9 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -69.27 -36.97 77.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.09 179.833 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.4 tp -52.53 -56.33 15.96 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt -82.34 144.29 30.67 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.875 179.862 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 5.0 ptp85 -119.85 14.22 12.43 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.906 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -77.62 -47.86 18.27 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.097 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 1.1 ttt -57.33 -42.52 82.09 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.871 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 34.4 m120 -60.03 -47.49 85.63 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.863 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 11.9 ttt85 -63.31 -55.73 22.3 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.873 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.907 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 37.9 mm . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.807 0.336 . . . . 0.0 111.117 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -57.5 -32.96 67.53 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.853 179.861 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 21.9 t -58.98 -49.22 83.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.078 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.57 85.14 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.961 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.58 -38.09 66.28 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.817 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -69.92 -35.18 74.37 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.075 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.78 -34.02 66.66 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.973 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -72.79 -41.44 64.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.119 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.09 -31.48 71.16 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -47.6 66.36 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.883 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 63.8 tt0 -53.28 -39.12 63.7 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.883 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.12 -27.75 35.42 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.893 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -58.69 -32.25 68.98 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.896 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -79.75 -43.23 22.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.909 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 13.7 ttp180 -63.15 -30.42 71.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.879 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.24 -30.26 54.46 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.861 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 8.8 tp -69.3 -41.59 76.58 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.933 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.2 mt-30 -85.88 54.71 3.23 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.916 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.9 t -78.31 -36.46 46.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.803 -179.755 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.51 -35.71 68.33 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.84 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -55.63 -40.98 72.88 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 66.5 m-20 -98.44 40.64 1.17 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.858 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -79.14 -39.63 33.04 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.837 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.2 pt -103.09 39.88 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -88.88 -46.83 8.62 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.906 179.855 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 37.0 m-85 -86.54 -29.17 22.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.875 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.0 -47.76 76.38 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.909 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.12 -26.37 64.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.867 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.05 -42.05 97.74 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.107 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -75.63 -32.48 60.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.889 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.9 mt -59.64 -33.03 70.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.922 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.04 -34.93 72.49 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.132 179.783 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.47 -61.68 1.69 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.02 123.02 19.49 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.874 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 12.8 ptm180 -112.17 14.17 20.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.854 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.61 -54.55 45.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.086 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -58.31 -34.43 70.58 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.904 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 38.9 m-20 -70.19 -41.5 73.63 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.856 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -52.83 -48.3 67.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.838 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.879 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 17.9 pt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.807 0.337 . . . . 0.0 111.121 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -57.48 -50.81 71.84 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.895 179.885 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 17.7 m -56.71 -38.05 55.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.085 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.8 tt -64.97 -28.51 69.57 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.962 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 mtt-85 -72.88 -48.26 38.94 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.931 179.87 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -57.23 -26.56 60.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.104 179.908 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -67.09 -32.82 74.23 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.887 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.25 65.61 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.069 179.863 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.4 -40.63 96.16 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.108 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.03 -35.4 80.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.885 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -72.59 -40.04 66.88 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.837 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.4 ttm180 -69.83 -33.18 71.97 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.889 -179.901 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -60.12 -52.25 66.14 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -52.82 -37.31 59.83 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.871 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -68.49 -46.32 69.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.853 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -58.57 -45.99 87.85 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.847 -179.856 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.08 -41.26 92.08 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.875 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -83.16 56.44 3.51 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.898 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -67.83 -33.92 75.73 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.859 -179.83 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -61.55 -26.25 67.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.921 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -53.2 -29.06 29.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.869 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 28.5 m-20 -94.34 41.33 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.83 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 7.5 p-10 -74.78 -36.1 62.54 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.931 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.8 tt -60.61 -27.62 40.87 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.133 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -67.97 -32.28 72.59 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.85 179.898 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 48.5 t80 -77.82 -47.25 19.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.911 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.61 -33.16 65.98 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -76.25 -36.0 58.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.943 179.921 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.38 -43.78 93.43 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.139 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 21.5 mt-10 -61.63 -28.94 69.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.879 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.7 tt -58.05 -47.94 81.59 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.945 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -73.51 -26.66 60.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.081 179.797 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.1 tp -101.21 37.99 1.66 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -107.21 120.9 43.37 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.897 179.843 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.5 mmt85 -108.19 14.1 25.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.89 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.64 -34.12 72.39 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.114 179.925 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.45 -31.51 69.86 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 3.0 t30 -68.33 -30.56 69.56 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.898 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -26.44 68.7 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.839 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.328 -0.348 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 3.7 mp . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.817 0.341 . . . . 0.0 111.132 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 99.2 m-20 -70.49 -26.82 63.79 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.88 179.84 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.9 t -63.18 -39.46 85.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.061 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 14.3 tp -75.97 -27.4 57.47 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.892 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.52 -32.26 66.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.848 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -65.47 -45.73 82.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.18 -36.25 79.34 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.75 -33.04 74.77 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.041 179.817 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -69.19 -33.99 74.21 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.096 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -70.49 -40.72 73.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.953 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -68.74 -52.58 29.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.909 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.0 ttp180 -53.43 -35.04 60.02 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.19 -50.86 70.14 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.117 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.01 -29.42 70.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.893 -179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.4 ttt-85 -67.82 -29.99 69.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.14 -29.47 16.48 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.904 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.77 -31.98 73.26 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.963 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -78.41 -32.73 48.87 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.929 179.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.0 p -58.2 -33.63 69.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.883 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 19.9 tm0? -85.34 -28.17 25.39 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.881 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.01 -26.67 68.37 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 14.0 t0 -67.65 -40.99 84.52 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -59.23 -41.01 87.69 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.834 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 28.4 pt -104.45 42.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.166 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -69.54 -30.07 67.8 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -53.12 -59.27 4.75 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.824 -179.847 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -36.81 84.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.893 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.01 -29.98 61.16 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.847 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -72.29 -43.1 64.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.103 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.51 -49.78 76.19 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.878 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.6 tt -66.76 -31.46 72.11 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.921 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.53 -43.08 93.57 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.077 179.804 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.94 -42.83 89.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.917 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 3.4 ttmt -52.8 121.11 6.61 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.903 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -122.39 14.23 10.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.856 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -88.05 -31.69 19.15 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.123 179.865 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 21.1 ptm -54.75 -31.58 58.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.916 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.56 -51.08 66.96 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.887 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 55.5 mtt180 -60.96 -28.16 68.78 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.843 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 2.0 tp . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.94 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pp . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.834 0.349 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -57.25 -53.17 61.17 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.877 179.829 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 47.2 t -54.73 -38.11 42.39 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.105 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -54.26 44.36 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.82 -45.13 82.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.878 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -61.16 -43.94 98.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.185 -0.462 . . . . 0.0 111.093 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -67.8 -36.58 80.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.902 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -66.63 -35.18 79.55 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.08 179.826 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -63.9 -37.21 86.57 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.072 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -67.49 -44.82 77.59 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.925 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 74.3 tt0 -65.69 -41.53 92.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.892 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.33 -55.92 28.73 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.822 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.96 -34.8 66.04 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.117 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 31.4 tp10 -58.21 -45.86 86.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.825 -179.896 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 43.4 mtt180 -68.19 -31.12 70.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.871 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.7 ttm-85 -58.86 -29.73 67.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.853 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.89 -55.47 3.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.915 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 37.5 mt-30 -88.96 50.89 2.03 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.934 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 12.2 t -77.08 -29.49 55.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.87 -179.801 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -54.13 -30.82 50.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.896 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -71.65 -45.54 61.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.911 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -54.67 -30.97 56.97 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.851 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -56.02 -46.74 78.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.819 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.3 pt -108.89 44.05 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.153 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -72.08 -49.0 39.92 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.865 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 21.2 t80 -55.15 -29.75 58.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.003 0.43 . . . . 0.0 110.948 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.35 -45.73 89.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.923 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.58 -35.81 81.11 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.878 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.33 -28.84 66.59 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.105 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -39.26 79.27 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.878 -179.911 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.15 -31.3 65.84 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.906 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -76.07 -35.24 59.48 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.092 179.781 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.01 -36.45 67.95 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.942 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -138.08 124.05 20.15 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.93 179.782 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -94.0 14.12 20.74 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.871 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -94.65 -29.47 14.82 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.132 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 13.3 ttt -62.91 -34.99 78.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.849 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -60.78 -32.9 72.21 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.895 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.81 -26.44 29.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.857 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.365 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.1 pt . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.805 0.335 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -70.49 -50.02 42.33 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.841 179.86 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 34.8 m -68.84 -33.7 60.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.135 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.5 tp -62.34 -42.29 99.27 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.927 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.78 -55.2 35.17 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.85 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.94 -38.09 72.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.14 179.907 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -62.64 -44.22 96.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.924 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.12 68.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.235 -0.439 . . . . 0.0 111.103 179.785 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.42 -43.12 97.09 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.114 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -61.9 -45.01 95.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.882 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -57.91 -40.31 80.05 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.871 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 -61.88 -28.5 69.55 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.869 -179.897 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -66.18 -57.69 7.07 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.116 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.03 -39.41 85.8 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.869 -179.926 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.86 -36.9 81.11 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.888 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -52.15 -37.68 55.28 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.907 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.3 mt -83.4 -28.56 28.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.887 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -72.2 -26.93 62.24 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.923 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -35.01 61.02 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.892 -179.847 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -54.11 -51.67 63.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.92 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -67.47 -27.95 67.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.88 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 55.0 m-20 -102.3 32.32 3.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.846 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -55.19 -63.55 1.12 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.0 pt -98.85 33.52 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.144 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -95.87 -30.7 13.51 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.885 179.838 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.46 -37.47 16.95 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.89 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.42 -27.67 68.7 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.66 -29.59 17.65 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.859 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.53 99.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 22.6 pt-20 -64.89 -35.68 81.93 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.879 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.47 -27.06 45.92 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.853 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -86.08 -47.36 9.61 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.76 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.6 mt -55.33 -65.94 0.5 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.957 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 5.5 pttt -134.06 148.59 51.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.8 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -111.71 14.1 21.15 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.905 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.57 -29.52 68.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.122 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 2.2 mpp? -68.27 -39.89 82.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.892 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -74.81 -37.23 62.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -50.94 71.79 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.885 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.327 -0.372 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.924 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 30.3 mm . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.858 0.361 . . . . 0.0 111.107 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -57.49 -52.33 65.83 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 179.895 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.9 m -61.56 -33.84 59.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.103 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.36 -46.29 77.24 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.957 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 7.5 ttt85 -69.39 -30.65 68.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.882 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.23 -41.6 75.95 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.1 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.5 mtmt -68.99 -33.59 73.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -64.83 -32.77 74.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.136 179.787 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -70.16 -30.48 67.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.093 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -37.44 75.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.896 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.1 tm-20 -79.65 -39.85 30.5 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.879 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.41 -40.18 93.07 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.877 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.62 -60.67 3.11 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.124 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.5 -35.48 68.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.87 -179.92 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -66.24 -37.86 86.52 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.87 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -56.82 -38.01 72.0 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.4 tp -68.01 -41.45 82.19 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.949 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -54.84 -43.16 72.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.909 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 58.1 m -56.11 -33.93 65.57 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.793 -179.793 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.01 -37.13 67.05 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -63.5 -59.05 5.15 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.881 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 -95.2 38.58 1.13 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.847 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -64.26 -32.87 74.63 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.9 tt -64.73 -26.13 39.46 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.163 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -64.4 -29.06 70.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.904 179.815 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -80.13 -46.97 15.5 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.848 -179.884 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.05 -38.32 90.65 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.874 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -61.07 -28.73 69.29 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.86 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.58 -27.53 61.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -84.06 -39.64 19.33 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.847 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.13 -42.92 73.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -56.24 -36.01 68.02 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.094 179.744 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.2 tp -98.49 45.19 1.01 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.924 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 6.3 mttm -157.69 140.82 15.22 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.927 179.842 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.33 14.14 7.16 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.81 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -56.13 -30.67 62.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.116 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 29.2 mtm -64.76 -30.17 71.17 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.87 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -57.85 -44.05 86.29 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.855 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? -73.64 -30.0 62.68 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.828 -179.883 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.328 -0.344 0 CA-C-N 116.141 -0.482 . . . . 0.0 110.944 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 43.1 mt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.819 0.342 . . . . 0.0 111.078 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -70.36 -29.56 66.26 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.876 179.867 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -55.65 -33.96 34.72 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.109 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 5.6 tp -57.64 -36.68 72.17 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.89 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 53.3 mmm-85 -54.17 -40.97 68.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.457 . . . . 0.0 110.913 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.84 -27.28 67.96 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.117 179.922 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.4 tptt -66.88 -33.83 76.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.89 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.75 -37.18 73.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.099 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.84 -35.48 62.39 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.076 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -27.75 62.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.91 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -73.42 -34.57 65.54 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.91 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.4 ttm180 -63.89 -32.53 74.08 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.849 -179.911 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -80.11 -32.73 39.07 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.11 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.3 tm-20 -66.85 -44.97 79.63 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.928 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -27.27 59.56 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.865 -179.907 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -72.53 -26.72 61.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.887 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.47 -48.8 59.61 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.914 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -87.39 58.96 5.25 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.902 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.01 -34.31 65.69 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.877 -179.848 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 18.6 mp0 -56.77 -31.46 64.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.912 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -77.08 -34.75 56.97 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.895 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -62.72 -39.37 93.85 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.861 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.2 -28.62 66.82 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.808 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 46.5 mm -86.28 -34.94 8.45 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.163 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.61 -31.53 68.16 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.833 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -58.1 -44.78 87.83 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.91 -179.93 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.45 -34.33 75.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.91 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.35 -42.31 81.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.884 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.07 -38.17 72.48 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.149 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -30.72 70.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.06 -42.47 23.65 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.927 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.82 -31.92 68.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.168 179.757 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.46 -59.31 4.58 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -125.45 136.35 53.29 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.843 179.817 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 5.2 ptp85 -120.0 14.14 12.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.859 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -56.81 -26.97 59.16 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.093 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 62.1 mtp -63.25 -34.26 77.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.869 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -71.85 -39.15 69.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.882 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.2 -30.02 69.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.888 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.882 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 75.0 mt . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.816 0.341 . . . . 0.0 111.136 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -66.48 -29.33 69.42 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.856 179.873 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 55.1 t -65.02 -33.66 65.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.166 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.8 mp -68.15 -36.23 79.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 22.1 ttt85 -63.61 -55.8 20.85 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.885 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.63 -33.54 72.94 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.076 179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.74 -42.12 78.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.93 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.35 -37.26 80.32 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.811 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.49 -41.38 84.61 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.077 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 21.0 tttm -61.6 -40.91 96.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.925 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.28 -41.71 96.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.869 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.04 -28.39 69.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.82 -179.903 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -72.89 -34.93 66.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.067 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 26.4 tt0 -74.61 -41.57 60.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.903 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -36.03 62.97 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.928 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -70.95 -28.02 64.18 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.868 -179.885 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 29.9 mt -73.89 -43.71 57.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.9 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.7 tm0? -64.09 -33.29 75.42 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.932 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 21.7 t -59.61 -40.67 88.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.857 -179.807 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -62.05 -30.3 70.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.894 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -64.53 -47.54 78.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.887 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -100.91 41.17 1.2 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 21.7 t70 -101.31 -28.35 12.67 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.827 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -61.8 -32.63 54.56 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.1 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 -73.31 -47.39 43.04 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.88 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -63.04 -29.95 71.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.883 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -65.39 -41.49 93.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.899 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.5 -36.07 52.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.09 -37.11 73.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.12 179.898 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.8 -29.78 66.05 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.931 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.94 -29.9 65.53 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.911 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -81.57 -28.02 34.04 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.127 179.752 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.52 -46.6 53.84 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 16.3 pttt -140.58 138.48 34.48 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.905 179.83 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 1.2 tpp180 -115.07 14.18 17.03 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.873 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -81.5 -30.89 33.09 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.156 -0.474 . . . . 0.0 111.153 179.9 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -53.52 -49.84 66.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.836 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 24.2 m-80 -59.66 -30.08 68.49 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.869 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.5 -35.35 80.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.867 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.945 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.2 pt . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.883 0.373 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -64.63 -33.91 77.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.902 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -59.87 -34.39 55.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.126 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.6 mt -85.04 -33.16 22.56 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.92 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.07 -41.65 73.85 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.87 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.67 -26.93 64.3 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.049 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.94 -26.52 66.04 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.885 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -74.78 -29.91 61.27 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.109 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.18 -29.5 64.07 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.082 179.932 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -40.49 68.53 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.874 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -64.42 -37.09 86.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -53.02 16.1 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.883 -179.904 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -53.52 -32.74 51.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.07 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -46.07 63.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.901 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -57.57 -46.8 83.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.9 -179.931 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.22 -41.53 75.81 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.89 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.78 -27.03 67.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -81.78 58.22 3.73 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.956 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.2 m -78.05 -49.4 14.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.894 -179.796 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -56.01 -31.03 62.72 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.887 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -77.86 -27.96 49.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.933 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.2 t0 . . . . . 0 C--N 1.328 -0.334 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.942 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 43.0 mm . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.77 0.319 . . . . 0.0 111.137 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -61.24 -26.4 67.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.873 179.87 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.62 -33.37 60.51 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.27 -51.18 69.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.886 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.26 -37.2 64.41 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.925 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.79 -27.69 65.27 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.128 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 78.4 mm-40 -91.26 -36.1 14.09 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.859 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.51 -33.32 71.21 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.1 -28.71 69.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.144 179.757 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.38 -41.86 32.0 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.907 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.322 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.913 179.806 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 12.9 pt . . . . . 0 N--CA 1.457 -0.115 0 CA-C-O 120.84 0.352 . . . . 0.0 111.187 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.27 -48.27 68.21 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.83 179.854 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -63.81 -33.02 59.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.177 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.21 -37.18 86.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.922 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.63 -40.08 95.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.863 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.4 -41.57 85.21 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.159 -0.473 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -66.56 -33.25 75.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.91 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -69.91 -32.57 70.95 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.115 179.788 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.43 -41.03 80.94 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.076 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.4 -34.01 73.31 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.887 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.77 -40.18 69.46 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.874 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.1 -31.49 72.38 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.876 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -67.46 -56.21 10.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -60.02 -26.27 65.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.862 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.32 -31.78 69.47 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.862 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -36.09 24.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.875 -179.865 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.5 tp -59.49 -46.23 89.41 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.915 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -65.07 -39.6 93.47 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.906 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 4.0 m -55.57 -49.51 72.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.847 -179.816 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -29.65 68.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.875 -179.901 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.63 -27.52 62.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.896 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 3.0 t0 . . . . . 0 C--N 1.328 -0.346 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.884 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.7 pt . . . . . 0 C--O 1.233 0.188 0 CA-C-O 120.822 0.344 . . . . 0.0 111.094 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -79.16 -35.79 41.42 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.886 179.798 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 51.0 p90 -56.17 -32.26 64.16 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.893 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.79 -28.47 49.25 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.922 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -90.51 -26.81 19.57 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.858 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.16 -26.49 63.0 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.1 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -91.13 -29.29 17.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.943 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 mt -70.88 -36.62 72.86 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.913 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -53.68 -31.99 49.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.09 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.06 -53.65 46.5 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.871 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.9 mttt . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.872 179.83 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.812 0.339 . . . . 0.0 111.11 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.38 -27.15 66.86 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.877 179.883 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 22.0 t -75.57 -46.58 36.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.467 . . . . 0.0 111.141 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.92 -30.12 67.6 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.896 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 17.6 ttp180 -67.89 -42.75 80.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.886 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.41 -39.54 89.05 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.102 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.37 -46.84 84.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.897 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -57.81 -40.44 79.95 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.077 179.877 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.22 -47.09 87.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.082 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 10.7 tptp -61.28 -42.61 98.94 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.919 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -57.68 -46.07 84.76 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.86 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -57.94 -31.46 66.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.863 -179.866 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.0 18.14 14.02 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -113.13 -40.28 3.97 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.87 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -87.98 -34.14 18.16 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.872 -179.883 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -36.95 59.06 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.908 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.99 -31.94 73.18 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -60.78 -32.23 71.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.885 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 28.1 t -64.18 -43.19 95.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -77.42 -35.66 53.92 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.867 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -30.52 71.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.941 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 56.6 t0 . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.828 179.99 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 74.0 mt . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.832 0.348 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -54.31 -36.25 63.52 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.866 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.4 -57.7 11.17 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.841 -179.834 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -57.58 -36.98 72.43 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.898 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -65.34 -29.01 69.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.875 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -53.08 -35.03 59.12 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.073 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.47 -31.63 62.14 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.893 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 13.9 tp -74.47 -35.02 63.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.889 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -71.15 -25.93 62.77 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.096 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.35 -28.97 28.61 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.876 179.827 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 64.5 mt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.82 0.343 . . . . 0.0 111.095 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 -68.83 -26.97 65.44 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.88 179.86 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 28.2 t -59.79 -35.97 63.32 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.1 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 7.2 tp -53.11 -39.32 63.33 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.919 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -34.53 78.49 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.873 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.5 -31.89 73.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.108 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.48 -43.99 95.69 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.897 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -62.03 -44.23 97.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.06 179.845 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -66.24 -26.26 67.28 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.134 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -41.26 96.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.859 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -78.14 -26.44 47.83 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.893 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 7.0 ttm180 -60.51 -27.71 67.82 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.889 -179.912 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -57.9 -61.12 2.76 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.097 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.76 -28.19 68.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.882 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.32 -26.39 63.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.83 -179.856 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 10.3 ttp85 -66.4 -58.33 5.51 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.95 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 16.2 tp -60.68 -39.69 89.39 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.897 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -85.1 54.71 3.19 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.897 179.891 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.21 -64.3 1.19 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.872 -179.855 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.27 -33.06 40.12 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.864 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 25.8 mm100 -68.77 -37.47 79.36 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.919 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.4 t0 . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.826 179.959 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.846 0.355 . . . . 0.0 111.116 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.46 -31.57 11.93 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.899 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 20.7 m-85 -67.0 -55.74 13.15 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.864 -179.829 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 -26.08 47.47 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.892 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.58 -27.35 37.46 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.915 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.46 -37.3 80.07 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.099 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -61.54 -36.26 80.07 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.864 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -35.02 79.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.944 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.53 -29.53 70.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.1 179.741 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -82.56 -65.11 1.05 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.899 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.0 mttt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.883 179.847 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 90' ' ' VAL . 2.4 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.791 0.329 . . . . 0.0 111.125 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.67 -32.06 73.42 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.806 179.868 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 90' ' ' VAL . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 37.7 t -62.8 -37.73 79.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.14 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.98 -38.91 68.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.925 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.75 -51.67 63.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.851 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.27 -29.18 68.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.14 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -36.5 81.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.901 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.31 -35.39 77.73 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.078 179.873 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.56 -28.92 69.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.266 -0.425 . . . . 0.0 111.128 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.6 tptt -73.38 -32.39 64.46 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -64.05 -37.49 87.62 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.898 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -33.46 76.06 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.883 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.76 -33.63 75.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.089 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -59.58 -70.69 0.15 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.858 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.0 -29.19 27.82 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.902 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -62.99 -47.79 81.64 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.883 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.24 -50.58 66.85 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -88.79 52.15 2.35 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.929 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.28 -27.33 24.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.828 -179.749 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -43.47 94.36 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.909 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.26 -28.86 53.71 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.899 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.7 t70 . . . . . 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.836 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 111' ' ' ILE . . . . . 0.585 HG22 ' HG2' ' A' ' 114' ' ' LYS . 2.8 mp . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.876 0.37 . . . . 0.0 111.145 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -96.69 -27.5 14.75 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.808 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -53.72 -33.38 55.43 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.894 -179.888 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 114' ' ' LYS . . . . . 0.585 ' HG2' HG22 ' A' ' 111' ' ' ILE . 0.0 OUTLIER -56.47 -32.13 64.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.88 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -33.26 67.04 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.886 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.68 -27.77 61.4 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.108 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -75.71 -27.97 58.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.849 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.3 mp -55.0 -30.13 58.82 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -74.93 -52.17 11.91 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.128 179.777 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -48.4 67.13 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.935 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.9 179.806 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pt . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.803 0.335 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.77 -41.95 99.47 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.796 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 63.6 t -63.65 -45.42 97.52 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.134 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -35.97 79.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -70.23 -26.74 64.0 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.91 -41.53 86.95 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.098 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 16.1 tttm -69.34 -30.51 68.56 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.905 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.68 -34.03 71.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.113 179.823 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.96 -47.03 79.07 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.151 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -59.74 -49.25 78.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.906 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.05 -32.34 70.82 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.886 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.2 -33.14 68.96 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.877 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.49 -41.5 60.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.077 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.12 -53.8 52.67 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.915 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.9 mmt-85 -53.43 -42.63 67.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -55.98 -58.87 6.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.889 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.6 mp -55.16 -32.47 62.16 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.931 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.41 51.99 2.33 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.904 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -95.7 -39.29 9.96 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.876 -179.847 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.85 -38.82 73.23 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -32.34 72.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.927 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.4 t0 . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.872 179.946 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.838 0.352 . . . . 0.0 111.147 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 34.9 t70 -98.18 -38.12 9.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.813 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 38.9 t80 -59.72 -51.65 68.87 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.846 -179.857 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 7.9 mttt -66.44 -28.18 68.4 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.928 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.2 tpp85 -72.42 -45.2 60.74 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.899 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.37 -31.1 71.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.072 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.32 -30.35 64.71 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.844 -179.867 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.2 tt -82.23 -44.63 16.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.943 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.59 -30.6 67.33 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.124 179.741 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.29 -31.73 54.63 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.322 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.912 179.84 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 50.8 mm . . . . . 0 N--CA 1.457 -0.091 0 CA-C-O 120.854 0.359 . . . . 0.0 111.15 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -62.02 -36.28 81.1 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.921 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.3 -33.34 53.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.123 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.3 tp -81.19 -34.44 32.3 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.903 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.91 -31.97 63.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.37 -45.14 88.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.198 -0.456 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 3.9 mtpp -68.13 -34.01 75.57 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.15 -32.63 64.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.101 179.818 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.51 -47.81 30.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.089 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.17 -29.63 69.91 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.78 -43.62 68.37 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.918 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -41.21 97.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -68.13 -44.35 76.28 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.15 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.49 -34.89 65.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.92 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 -77.07 -29.03 54.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.895 -179.906 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.2 -48.08 83.23 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.86 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -62.86 -39.24 93.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -66.46 -42.21 87.9 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.844 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 15.1 m -71.92 -31.0 65.94 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.885 -179.768 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 47.9 tt0 -59.43 -30.76 68.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.957 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -74.95 -30.24 61.17 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.908 179.938 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 111' ' ' ILE . . . . . 0.496 HG23 ' HB2' ' A' ' 114' ' ' LYS . 16.8 mt . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.815 0.34 . . . . 0.0 111.129 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 22.2 t70 -92.55 -28.6 16.66 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.942 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -93.33 -31.01 14.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.928 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 114' ' ' LYS . . . . . 0.496 ' HB2' HG23 ' A' ' 111' ' ' ILE . 3.4 mttp -69.25 -27.22 65.25 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.892 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.98 -47.92 33.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.851 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.23 -30.08 69.06 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.069 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -63.44 -58.06 8.25 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.86 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 63.0 mt -59.13 -29.19 67.22 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.898 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -66.22 -64.46 0.85 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.138 179.771 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 mt -55.01 -41.42 71.27 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.894 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.889 179.81 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 7.0 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.862 0.363 . . . . 0.0 111.175 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.33 -38.45 91.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.82 179.872 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.72 -34.06 57.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -60.17 -54.75 42.17 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.912 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -64.23 -30.5 71.55 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.885 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -70.92 -37.75 72.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.095 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -61.29 -38.8 88.09 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.898 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -65.4 -37.71 87.77 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.131 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.83 -28.68 66.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.062 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 13.9 tptp -65.96 -40.27 91.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.27 -26.4 61.08 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.863 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 39.2 ttt180 -67.11 -35.76 80.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.92 -42.74 99.9 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.106 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -53.09 -35.79 59.98 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.858 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.6 tmt_? -69.63 -45.48 68.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.889 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -36.66 83.49 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.865 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.8 -58.79 6.18 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.9 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -88.47 54.17 2.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.916 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 94.4 p -62.74 -49.29 75.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.89 -179.826 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -86.37 -35.81 19.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.941 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.36 -44.37 91.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.922 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.6 t70 . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.87 179.936 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--O 1.232 0.172 0 CA-C-O 120.796 0.331 . . . . 0.0 111.099 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -86.73 -29.66 22.22 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.849 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -53.68 -57.26 11.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.88 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -59.8 -28.55 67.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.925 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.33 -43.49 94.46 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -67.11 -30.95 71.1 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.105 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.43 -26.72 66.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.898 -179.906 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -41.32 35.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.901 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -57.35 -25.44 59.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.107 179.778 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -55.74 31.12 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.936 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 179.837 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 4.1 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.831 0.348 . . . . 0.0 111.106 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -66.59 -49.24 66.99 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.835 179.891 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 33.6 m -70.86 -33.21 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.1 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.09 -32.08 73.34 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.903 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 45.1 ttm-85 -66.14 -49.03 68.87 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.852 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.57 -30.06 70.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.113 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 17.4 tttt -72.78 -26.4 61.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.19 -46.48 61.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.083 179.848 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.32 -43.62 98.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.09 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.5 -33.54 71.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -64.88 -33.86 77.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -80.23 -26.92 38.85 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.827 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -65.3 -32.22 73.76 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.082 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -90.32 -29.74 17.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.884 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -71.03 -32.33 69.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.818 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.0 -26.42 60.44 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.881 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.91 -41.27 62.35 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.944 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -76.1 -32.17 59.08 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.931 179.878 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 1.6 m -56.89 -42.87 80.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.86 -179.762 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -28.99 67.94 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.897 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.4 tp-100 -83.81 -38.83 20.75 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.918 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 38.8 t70 . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.89 179.963 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt . . . . . 0 C--O 1.231 0.082 0 CA-C-O 120.851 0.358 . . . . 0.0 111.099 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.5 t0 -99.8 -26.51 14.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.864 179.861 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -36.92 85.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.854 -179.855 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.97 -32.63 74.0 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.876 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -63.41 -28.47 70.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.88 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.73 -36.21 83.54 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.096 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -62.49 -34.41 76.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -28.19 68.35 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.929 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -82.32 -40.74 21.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.078 179.793 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.4 tp -57.4 -57.33 13.12 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.869 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.887 179.856 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.861 0.362 . . . . 0.0 111.133 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 m-20 -57.12 -32.54 66.43 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.902 179.852 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 26.8 m -70.93 -33.43 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.082 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -45.82 67.36 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -59.05 -32.69 69.99 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.842 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.89 -51.24 65.42 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.113 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -65.27 -34.42 78.32 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.889 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.58 -36.02 82.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.101 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.33 -27.68 67.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.111 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.32 -47.16 58.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.906 179.944 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 -54.52 -39.14 67.34 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.876 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -63.41 -35.04 79.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.865 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -64.84 -54.34 32.54 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.154 179.921 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -54.48 -38.36 66.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.894 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -56.92 15.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.892 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.8 mmm-85 -62.31 -28.84 70.02 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.895 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -92.54 15.13 14.88 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.991 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 16.9 tp60 -88.61 50.82 2.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.847 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 96.4 p -89.62 -32.09 17.25 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.833 -179.8 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.71 -30.32 63.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.921 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -67.26 -26.31 66.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.931 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.809 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 75.3 mt . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.844 0.354 . . . . 0.0 111.096 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -87.72 -27.85 22.13 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.892 179.844 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -68.29 -41.36 81.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.85 -179.913 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 6.9 ttmt -66.73 -28.06 68.12 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.909 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 ttm180 -63.06 -55.44 25.45 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.875 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.93 -42.92 72.87 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.092 179.907 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.37 -43.57 96.44 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.885 -179.907 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.06 -46.61 65.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.882 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -75.56 -27.48 58.64 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.097 179.814 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.71 -46.78 86.57 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.881 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.2 mmpt? . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.922 179.833 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 47.1 mm . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.875 0.369 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.2 -33.78 69.65 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.865 179.865 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 82.1 t -62.65 -42.26 95.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.114 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.15 -39.4 92.48 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.905 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 ttp85 -67.32 -41.54 85.11 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.876 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.95 -49.87 64.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.085 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -59.61 -39.79 85.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.93 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.31 -45.59 80.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.159 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.45 -40.47 61.89 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.054 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -45.75 88.25 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.897 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -67.32 -32.07 72.78 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.839 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -62.16 -38.97 91.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.853 -179.901 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.15 -30.29 62.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.128 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -32.16 71.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.856 -179.9 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -81.54 -29.18 33.6 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.857 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -33.64 76.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.848 -179.877 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.3 mp -68.75 -51.84 36.94 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.945 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -87.42 57.95 4.7 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.944 179.878 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.9 t -95.22 -58.24 2.2 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.845 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 36.6 tt0 -56.25 -42.28 77.12 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.928 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -59.22 -28.84 67.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.95 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.862 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.1 pt . . . . . 0 N--CA 1.457 -0.077 0 CA-C-O 120.823 0.344 . . . . 0.0 111.102 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -89.03 -30.3 18.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.92 179.808 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -53.12 -57.85 9.02 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.868 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.66 -34.43 71.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.836 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 2.4 tpt180 -53.35 -34.54 57.93 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -81.18 -31.16 34.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.142 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -67.82 -26.35 66.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.867 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.8 mp -84.55 -31.84 24.17 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.944 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -68.47 -33.21 73.78 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.113 179.769 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.77 27.6 3.86 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.902 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.935 179.856 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 42.4 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.828 0.346 . . . . 0.0 111.174 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -62.9 -51.86 65.33 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.866 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 27.2 m -58.98 -33.16 49.24 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.105 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 77.6 mt -67.16 -55.02 15.88 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.856 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.25 -29.72 70.02 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.887 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.46 -37.45 81.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.166 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.22 -27.81 63.75 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.914 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.2 -36.13 71.81 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.062 179.834 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.63 -47.85 44.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.121 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -52.18 -44.42 64.65 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 15.8 tp10 -64.05 -31.7 72.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.844 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -49.79 62.94 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.827 -179.85 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -56.81 -32.34 65.62 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.089 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.24 -32.69 73.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.903 -179.906 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -72.81 -53.56 11.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.924 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 16.2 mtt85 -57.15 -45.52 83.5 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.842 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.94 -32.37 69.53 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.858 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -74.21 -29.1 61.57 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.934 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.7 -27.56 40.69 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.866 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.72 -60.5 3.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.915 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.54 -33.07 74.78 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.917 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.896 179.979 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.1 pp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.808 0.337 . . . . 0.0 111.172 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -99.06 -43.88 6.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.834 179.902 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -79.0 -28.0 43.36 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 23.6 mmtt -73.61 -27.08 61.1 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.891 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.67 -41.5 37.95 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.86 -33.22 71.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.138 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -70.31 -26.44 63.78 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.868 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 tp -73.82 -33.8 64.31 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.9 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -69.27 -36.97 77.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.09 179.833 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.4 tp -52.53 -56.33 15.96 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.875 179.862 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 88' ' ' ILE . . . . . 0.656 HG22 ' H ' ' A' ' 90' ' ' VAL . 37.9 mm . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.807 0.336 . . . . 0.0 111.117 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -57.5 -32.96 67.53 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.853 179.861 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 90' ' ' VAL . . . . . 0.656 ' H ' HG22 ' A' ' 88' ' ' ILE . 21.9 t -58.98 -49.22 83.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.078 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.57 85.14 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.961 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.58 -38.09 66.28 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.817 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -69.92 -35.18 74.37 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.075 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.78 -34.02 66.66 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.973 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -72.79 -41.44 64.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.119 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.09 -31.48 71.16 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -47.6 66.36 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.883 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 63.8 tt0 -53.28 -39.12 63.7 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.883 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.12 -27.75 35.42 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.893 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -58.69 -32.25 68.98 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.896 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -79.75 -43.23 22.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.909 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 13.7 ttp180 -63.15 -30.42 71.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.879 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.24 -30.26 54.46 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.861 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 8.8 tp -69.3 -41.59 76.58 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.933 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.2 mt-30 -85.88 54.71 3.23 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.916 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.9 t -78.31 -36.46 46.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.803 -179.755 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.51 -35.71 68.33 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.84 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -55.63 -40.98 72.88 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 66.5 m-20 . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.858 179.931 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.2 pt . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.853 0.359 . . . . 0.0 111.162 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -88.88 -46.83 8.62 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.906 179.855 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 37.0 m-85 -86.54 -29.17 22.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.875 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.0 -47.76 76.38 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.909 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.12 -26.37 64.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.867 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.05 -42.05 97.74 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.107 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -75.63 -32.48 60.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.889 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.9 mt -59.64 -33.03 70.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.922 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.04 -34.93 72.49 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.132 179.783 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.47 -61.68 1.69 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.346 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.874 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 17.9 pt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.807 0.337 . . . . 0.0 111.121 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -57.48 -50.81 71.84 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.895 179.885 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 17.7 m -56.71 -38.05 55.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.085 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.8 tt -64.97 -28.51 69.57 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.962 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 mtt-85 -72.88 -48.26 38.94 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.931 179.87 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -57.23 -26.56 60.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.104 179.908 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -67.09 -32.82 74.23 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.887 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.25 65.61 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.069 179.863 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.4 -40.63 96.16 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.108 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.03 -35.4 80.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.885 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -72.59 -40.04 66.88 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.837 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.4 ttm180 -69.83 -33.18 71.97 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.889 -179.901 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -60.12 -52.25 66.14 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -52.82 -37.31 59.83 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.871 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -68.49 -46.32 69.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.853 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -58.57 -45.99 87.85 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.847 -179.856 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.08 -41.26 92.08 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.875 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -83.16 56.44 3.51 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.898 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -67.83 -33.92 75.73 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.859 -179.83 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -61.55 -26.25 67.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.921 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -53.2 -29.06 29.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.869 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 28.5 m-20 . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.83 179.98 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.8 tt . . . . . 0 C--O 1.232 0.141 0 CA-C-O 120.813 0.34 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -67.97 -32.28 72.59 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.85 179.898 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 48.5 t80 -77.82 -47.25 19.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.911 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.61 -33.16 65.98 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -76.25 -36.0 58.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.943 179.921 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.38 -43.78 93.43 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.139 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 21.5 mt-10 -61.63 -28.94 69.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.879 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.7 tt -58.05 -47.94 81.59 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.945 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -73.51 -26.66 60.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.081 179.797 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.1 tp -101.21 37.99 1.66 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.897 179.843 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 91' ' ' LEU . 3.7 mp . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.817 0.341 . . . . 0.0 111.132 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 99.2 m-20 -70.49 -26.82 63.79 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.88 179.84 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.9 t -63.18 -39.46 85.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.061 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 91' ' ' LEU . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 14.3 tp -75.97 -27.4 57.47 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.892 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.52 -32.26 66.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.848 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -65.47 -45.73 82.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.18 -36.25 79.34 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.75 -33.04 74.77 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.041 179.817 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -69.19 -33.99 74.21 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.096 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -70.49 -40.72 73.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.953 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -68.74 -52.58 29.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.909 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.0 ttp180 -53.43 -35.04 60.02 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.19 -50.86 70.14 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.117 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.01 -29.42 70.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.893 -179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.4 ttt-85 -67.82 -29.99 69.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.14 -29.47 16.48 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.904 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.77 -31.98 73.26 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.963 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -78.41 -32.73 48.87 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.929 179.849 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.0 p -58.2 -33.63 69.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.883 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 19.9 tm0? -85.34 -28.17 25.39 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.881 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.01 -26.67 68.37 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 28.4 pt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.847 0.356 . . . . 0.0 111.166 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -69.54 -30.07 67.8 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -53.12 -59.27 4.75 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.824 -179.847 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -36.81 84.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.893 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.01 -29.98 61.16 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.847 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -72.29 -43.1 64.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.103 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.51 -49.78 76.19 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.878 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.6 tt -66.76 -31.46 72.11 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.921 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.53 -43.08 93.57 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.077 179.804 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.94 -42.83 89.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.917 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 3.4 ttmt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.903 179.883 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pp . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.834 0.349 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -57.25 -53.17 61.17 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.877 179.829 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 47.2 t -54.73 -38.11 42.39 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.105 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -54.26 44.36 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.82 -45.13 82.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.878 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -61.16 -43.94 98.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.185 -0.462 . . . . 0.0 111.093 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -67.8 -36.58 80.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.902 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -66.63 -35.18 79.55 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.08 179.826 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -63.9 -37.21 86.57 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.072 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -67.49 -44.82 77.59 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.925 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 74.3 tt0 -65.69 -41.53 92.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.892 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.33 -55.92 28.73 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.822 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.96 -34.8 66.04 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.117 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 31.4 tp10 -58.21 -45.86 86.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.825 -179.896 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 43.4 mtt180 -68.19 -31.12 70.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.871 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.7 ttm-85 -58.86 -29.73 67.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.853 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.89 -55.47 3.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.915 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 37.5 mt-30 -88.96 50.89 2.03 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.934 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 12.2 t -77.08 -29.49 55.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.87 -179.801 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -54.13 -30.82 50.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.896 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -71.65 -45.54 61.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.911 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.851 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.3 pt . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.845 0.355 . . . . 0.0 111.153 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -72.08 -49.0 39.92 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.865 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 21.2 t80 -55.15 -29.75 58.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.003 0.43 . . . . 0.0 110.948 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.35 -45.73 89.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.923 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.58 -35.81 81.11 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.878 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.33 -28.84 66.59 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.105 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -39.26 79.27 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.878 -179.911 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.15 -31.3 65.84 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.906 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -76.07 -35.24 59.48 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.092 179.781 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.01 -36.45 67.95 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.942 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.93 179.782 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.1 pt . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.805 0.335 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -70.49 -50.02 42.33 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.841 179.86 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 34.8 m -68.84 -33.7 60.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.135 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.5 tp -62.34 -42.29 99.27 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.927 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.78 -55.2 35.17 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.85 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.94 -38.09 72.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.14 179.907 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -62.64 -44.22 96.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.924 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.12 68.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.235 -0.439 . . . . 0.0 111.103 179.785 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.42 -43.12 97.09 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.114 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -61.9 -45.01 95.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.882 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -57.91 -40.31 80.05 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.871 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 -61.88 -28.5 69.55 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.869 -179.897 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -66.18 -57.69 7.07 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.116 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.03 -39.41 85.8 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.869 -179.926 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.86 -36.9 81.11 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.888 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -52.15 -37.68 55.28 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.907 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.3 mt -83.4 -28.56 28.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.887 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -72.2 -26.93 62.24 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.923 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -35.01 61.02 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.892 -179.847 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -54.11 -51.67 63.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.92 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -67.47 -27.95 67.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.88 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 55.0 m-20 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.846 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.0 pt . . . . . 0 C--O 1.231 0.12 0 CA-C-O 120.801 0.334 . . . . 0.0 111.144 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -95.87 -30.7 13.51 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.885 179.838 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.46 -37.47 16.95 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.89 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.42 -27.67 68.7 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.66 -29.59 17.65 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.859 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.53 99.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 22.6 pt-20 -64.89 -35.68 81.93 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.879 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.47 -27.06 45.92 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.853 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -86.08 -47.36 9.61 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.76 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.6 mt -55.33 -65.94 0.5 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.957 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 5.5 pttt . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.8 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 30.3 mm . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.858 0.361 . . . . 0.0 111.107 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -57.49 -52.33 65.83 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 179.895 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.9 m -61.56 -33.84 59.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.103 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.36 -46.29 77.24 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.957 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 7.5 ttt85 -69.39 -30.65 68.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.882 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.23 -41.6 75.95 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.1 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.5 mtmt -68.99 -33.59 73.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -64.83 -32.77 74.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.136 179.787 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -70.16 -30.48 67.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.093 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -37.44 75.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.896 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.1 tm-20 -79.65 -39.85 30.5 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.879 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.41 -40.18 93.07 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.877 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.62 -60.67 3.11 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.124 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.5 -35.48 68.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.87 -179.92 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -66.24 -37.86 86.52 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.87 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -56.82 -38.01 72.0 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.4 tp -68.01 -41.45 82.19 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.949 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -54.84 -43.16 72.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.909 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 58.1 m -56.11 -33.93 65.57 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.793 -179.793 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.01 -37.13 67.05 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -63.5 -59.05 5.15 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.881 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.847 -179.993 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.9 tt . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.812 0.339 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -64.4 -29.06 70.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.904 179.815 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -80.13 -46.97 15.5 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.848 -179.884 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.05 -38.32 90.65 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.874 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -61.07 -28.73 69.29 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.86 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.58 -27.53 61.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -84.06 -39.64 19.33 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.847 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.13 -42.92 73.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -56.24 -36.01 68.02 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.094 179.744 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.2 tp -98.49 45.19 1.01 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.924 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 6.3 mttm . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.927 179.842 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 43.1 mt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.819 0.342 . . . . 0.0 111.078 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -70.36 -29.56 66.26 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.876 179.867 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -55.65 -33.96 34.72 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.109 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 5.6 tp -57.64 -36.68 72.17 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.89 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 53.3 mmm-85 -54.17 -40.97 68.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.457 . . . . 0.0 110.913 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.84 -27.28 67.96 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.117 179.922 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.4 tptt -66.88 -33.83 76.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.89 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.75 -37.18 73.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.099 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.84 -35.48 62.39 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.076 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -27.75 62.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.91 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -73.42 -34.57 65.54 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.91 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.4 ttm180 -63.89 -32.53 74.08 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.849 -179.911 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -80.11 -32.73 39.07 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.11 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.3 tm-20 -66.85 -44.97 79.63 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.928 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -27.27 59.56 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.865 -179.907 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -72.53 -26.72 61.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.887 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.47 -48.8 59.61 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.914 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -87.39 58.96 5.25 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.902 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.01 -34.31 65.69 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.877 -179.848 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 18.6 mp0 -56.77 -31.46 64.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.912 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -77.08 -34.75 56.97 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.895 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.9 t70 . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.861 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 46.5 mm . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.836 0.351 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.61 -31.53 68.16 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.833 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -58.1 -44.78 87.83 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.91 -179.93 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.45 -34.33 75.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.91 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.35 -42.31 81.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.884 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.07 -38.17 72.48 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.149 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -30.72 70.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.06 -42.47 23.65 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.927 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.82 -31.92 68.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.168 179.757 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.46 -59.31 4.58 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.843 179.817 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 75.0 mt . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.816 0.341 . . . . 0.0 111.136 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -66.48 -29.33 69.42 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.856 179.873 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 55.1 t -65.02 -33.66 65.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.166 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.8 mp -68.15 -36.23 79.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 22.1 ttt85 -63.61 -55.8 20.85 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.885 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.63 -33.54 72.94 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.076 179.91 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.74 -42.12 78.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.93 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.35 -37.26 80.32 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.811 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.49 -41.38 84.61 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.077 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 21.0 tttm -61.6 -40.91 96.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.925 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.28 -41.71 96.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.869 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.04 -28.39 69.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.82 -179.903 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -72.89 -34.93 66.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.067 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 101' ' ' GLU . . . . . 0.624 ' HA ' HD12 ' A' ' 104' ' ' LEU . 26.4 tt0 -74.61 -41.57 60.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.903 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -36.03 62.97 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.928 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -70.95 -28.02 64.18 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.868 -179.885 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 104' ' ' LEU . . . . . 0.624 HD12 ' HA ' ' A' ' 101' ' ' GLU . 29.9 mt -73.89 -43.71 57.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.9 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.7 tm0? -64.09 -33.29 75.42 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.932 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 21.7 t -59.61 -40.67 88.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.857 -179.807 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -62.05 -30.3 70.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.894 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -64.53 -47.54 78.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.887 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 179.966 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.831 0.348 . . . . 0.0 111.1 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 -73.31 -47.39 43.04 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.88 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -63.04 -29.95 71.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.883 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -65.39 -41.49 93.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.899 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.5 -36.07 52.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.09 -37.11 73.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.12 179.898 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.8 -29.78 66.05 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.931 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.94 -29.9 65.53 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.911 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -81.57 -28.02 34.04 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.127 179.752 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.52 -46.6 53.84 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 16.3 pttt . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.905 179.83 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.2 pt . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.883 0.373 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -64.63 -33.91 77.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.902 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -59.87 -34.39 55.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.126 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.6 mt -85.04 -33.16 22.56 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.92 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.07 -41.65 73.85 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.87 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.67 -26.93 64.3 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.049 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.94 -26.52 66.04 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.885 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -74.78 -29.91 61.27 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.109 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.18 -29.5 64.07 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.082 179.932 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -40.49 68.53 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.874 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -64.42 -37.09 86.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -53.02 16.1 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.883 -179.904 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -53.52 -32.74 51.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.07 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -46.07 63.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.901 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -57.57 -46.8 83.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.9 -179.931 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.22 -41.53 75.81 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.89 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.78 -27.03 67.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -81.78 58.22 3.73 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.956 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.2 m -78.05 -49.4 14.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.894 -179.796 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -56.01 -31.03 62.72 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.887 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -77.86 -27.96 49.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.933 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -99.53 35.63 1.93 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -99.97 -30.95 11.71 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.822 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 43.0 mm -70.64 -53.57 21.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -61.24 -26.4 67.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.873 179.87 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.62 -33.37 60.51 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.27 -51.18 69.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.886 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.26 -37.2 64.41 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.925 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.79 -27.69 65.27 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.128 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 78.4 mm-40 -91.26 -36.1 14.09 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.859 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.51 -33.32 71.21 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.1 -28.71 69.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.144 179.757 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.38 -41.86 32.0 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.907 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.4 105.61 9.56 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.913 179.806 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.18 14.14 16.9 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.897 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.08 -34.99 72.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.069 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.86 -34.53 65.53 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.823 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -72.28 -46.51 55.53 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.89 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.54 -31.64 56.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.875 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 10.5 mt . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.98 179.951 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 12.9 pt . . . . . 0 N--CA 1.457 -0.115 0 CA-C-O 120.84 0.352 . . . . 0.0 111.187 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.27 -48.27 68.21 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.83 179.854 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -63.81 -33.02 59.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.177 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.21 -37.18 86.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.922 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.63 -40.08 95.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.863 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.4 -41.57 85.21 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.159 -0.473 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -66.56 -33.25 75.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.91 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -69.91 -32.57 70.95 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.115 179.788 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.43 -41.03 80.94 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.076 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.4 -34.01 73.31 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.887 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.77 -40.18 69.46 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.874 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.1 -31.49 72.38 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.876 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -67.46 -56.21 10.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -60.02 -26.27 65.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.862 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.32 -31.78 69.47 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.862 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -36.09 24.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.875 -179.865 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.5 tp -59.49 -46.23 89.41 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.915 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -65.07 -39.6 93.47 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.906 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 4.0 m -55.57 -49.51 72.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.847 -179.816 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -29.65 68.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.875 -179.901 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.63 -27.52 62.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.896 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -57.65 -26.75 62.07 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.884 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -76.23 -44.52 37.21 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.7 pt -103.33 43.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.336 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -79.16 -35.79 41.42 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.886 179.798 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 51.0 p90 -56.17 -32.26 64.16 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.893 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.79 -28.47 49.25 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.922 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -90.51 -26.81 19.57 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.858 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.16 -26.49 63.0 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.1 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -91.13 -29.29 17.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.943 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 mt -70.88 -36.62 72.86 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.913 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -53.68 -31.99 49.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.09 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.06 -53.65 46.5 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.871 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.9 mttt -88.01 92.71 9.24 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.872 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.35 -47.56 14.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.874 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.13 -49.95 74.33 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.106 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -41.2 94.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.92 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 58.8 t30 -56.99 -45.95 82.62 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.878 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -52.74 -49.3 65.72 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.366 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.883 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.812 0.339 . . . . 0.0 111.11 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.38 -27.15 66.86 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.877 179.883 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 22.0 t -75.57 -46.58 36.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.467 . . . . 0.0 111.141 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.92 -30.12 67.6 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.896 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 17.6 ttp180 -67.89 -42.75 80.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.886 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.41 -39.54 89.05 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.102 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.37 -46.84 84.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.897 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -57.81 -40.44 79.95 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.077 179.877 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.22 -47.09 87.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.082 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 10.7 tptp -61.28 -42.61 98.94 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.919 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -57.68 -46.07 84.76 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.86 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -57.94 -31.46 66.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.863 -179.866 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.0 18.14 14.02 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -113.13 -40.28 3.97 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.87 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -87.98 -34.14 18.16 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.872 -179.883 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -36.95 59.06 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.908 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.99 -31.94 73.18 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -60.78 -32.23 71.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.885 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 28.1 t -64.18 -43.19 95.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -77.42 -35.66 53.92 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.867 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -30.52 71.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.941 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 56.6 t0 -65.7 -36.23 83.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.828 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -74.9 -30.56 61.32 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.824 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 74.0 mt -81.88 -31.46 10.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.124 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -54.31 -36.25 63.52 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.866 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.4 -57.7 11.17 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.841 -179.834 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -57.58 -36.98 72.43 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.898 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -65.34 -29.01 69.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.875 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -53.08 -35.03 59.12 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.073 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.47 -31.63 62.14 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.893 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 13.9 tp -74.47 -35.02 63.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.889 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -71.15 -25.93 62.77 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.096 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.35 -28.97 28.61 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.94 95.53 4.11 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.876 179.827 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.0 mmt180 -100.06 -44.12 6.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.861 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -93.98 -35.73 12.49 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.124 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 19.6 mmt -58.47 -31.77 68.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.868 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -60.89 -30.98 70.49 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.909 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 61.8 mtt180 -63.52 -38.97 93.16 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.91 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 6.0 mt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.9 -179.993 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 64.5 mt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.82 0.343 . . . . 0.0 111.095 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 -68.83 -26.97 65.44 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.88 179.86 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 28.2 t -59.79 -35.97 63.32 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.1 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 7.2 tp -53.11 -39.32 63.33 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.919 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -34.53 78.49 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.873 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.5 -31.89 73.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.108 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.48 -43.99 95.69 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.897 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -62.03 -44.23 97.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.06 179.845 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -66.24 -26.26 67.28 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.134 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -41.26 96.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.859 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -78.14 -26.44 47.83 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.893 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 7.0 ttm180 -60.51 -27.71 67.82 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.889 -179.912 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -57.9 -61.12 2.76 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.097 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.76 -28.19 68.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.882 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.32 -26.39 63.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.83 -179.856 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 10.3 ttp85 -66.4 -58.33 5.51 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.95 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 16.2 tp -60.68 -39.69 89.39 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.897 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -85.1 54.71 3.19 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.897 179.891 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.21 -64.3 1.19 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.872 -179.855 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.27 -33.06 40.12 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.864 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 25.8 mm100 -68.77 -37.47 79.36 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.919 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -102.23 34.08 2.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.826 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -54.11 -28.31 38.76 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.882 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.2 mp -96.1 56.11 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.352 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.46 -31.57 11.93 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.899 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 20.7 m-85 -67.0 -55.74 13.15 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.864 -179.829 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 -26.08 47.47 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.892 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.58 -27.35 37.46 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.915 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.46 -37.3 80.07 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.099 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -61.54 -36.26 80.07 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.864 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -35.02 79.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.944 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.53 -29.53 70.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.1 179.741 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -82.56 -65.11 1.05 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.899 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -82.02 101.7 10.5 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.883 179.847 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -122.16 -43.57 2.32 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.858 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -70.38 -30.61 67.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.063 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 124' ' ' MET . . . . . 0.425 ' CE ' HD11 ' A' ' 127' ' ' LEU . 0.1 OUTLIER -55.22 -33.08 62.79 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.889 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 77.6 m-20 -57.27 -47.61 81.01 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.903 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -52.42 -53.31 46.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.881 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 127' ' ' LEU . . . . . 0.425 HD11 ' CE ' ' A' ' 124' ' ' MET . 1.7 pp . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.922 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 90' ' ' VAL . 2.4 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.791 0.329 . . . . 0.0 111.125 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.67 -32.06 73.42 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.806 179.868 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 37.7 t -62.8 -37.73 79.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.14 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.98 -38.91 68.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.925 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.75 -51.67 63.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.851 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.27 -29.18 68.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.14 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -36.5 81.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.901 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.31 -35.39 77.73 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.078 179.873 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.56 -28.92 69.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.266 -0.425 . . . . 0.0 111.128 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.6 tptt -73.38 -32.39 64.46 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -64.05 -37.49 87.62 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.898 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -33.46 76.06 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.883 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.76 -33.63 75.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.089 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -59.58 -70.69 0.15 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.858 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.0 -29.19 27.82 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.902 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -62.99 -47.79 81.64 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.883 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.24 -50.58 66.85 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -88.79 52.15 2.35 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.929 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.28 -27.33 24.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.828 -179.749 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -43.47 94.36 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.909 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.26 -28.86 53.71 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.899 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -63.83 -34.35 77.73 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.836 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -55.04 -33.22 62.51 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.867 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 111' ' ' ILE . . . . . 0.585 HG22 ' HG2' ' A' ' 114' ' ' LYS . 2.8 mp -107.06 56.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.145 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -96.69 -27.5 14.75 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.808 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -53.72 -33.38 55.43 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.894 -179.888 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 114' ' ' LYS . . . . . 0.585 ' HG2' HG22 ' A' ' 111' ' ' ILE . 0.0 OUTLIER -56.47 -32.13 64.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.88 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -33.26 67.04 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.886 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.68 -27.77 61.4 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.108 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -75.71 -27.97 58.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.849 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.3 mp -55.0 -30.13 58.82 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -74.93 -52.17 11.91 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.128 179.777 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -48.4 67.13 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.935 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -93.12 110.65 22.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.9 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.2 ttm180 -113.39 -49.0 2.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.822 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -61.2 -27.3 68.33 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.279 -0.419 . . . . 0.0 111.116 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 28.0 ttp -59.23 -38.72 80.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.848 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -62.72 -39.39 93.9 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.884 -179.92 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.08 -56.72 16.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.916 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.916 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pt . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.803 0.335 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.77 -41.95 99.47 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.796 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 63.6 t -63.65 -45.42 97.52 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.134 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -35.97 79.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -70.23 -26.74 64.0 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.91 -41.53 86.95 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.098 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 16.1 tttm -69.34 -30.51 68.56 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.905 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.68 -34.03 71.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.113 179.823 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.96 -47.03 79.07 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.151 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -59.74 -49.25 78.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.906 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.05 -32.34 70.82 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.886 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.2 -33.14 68.96 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.877 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.49 -41.5 60.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.077 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.12 -53.8 52.67 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.915 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.9 mmt-85 -53.43 -42.63 67.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -55.98 -58.87 6.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.889 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.6 mp -55.16 -32.47 62.16 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.931 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -88.41 51.99 2.33 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.904 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -95.7 -39.29 9.96 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.876 -179.847 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.85 -38.82 73.23 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -32.34 72.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.927 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.4 t0 -99.31 40.78 1.19 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.872 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -60.99 -28.21 68.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.855 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp -87.62 56.15 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.147 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 34.9 t70 -98.18 -38.12 9.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.813 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 38.9 t80 -59.72 -51.65 68.87 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.846 -179.857 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 7.9 mttt -66.44 -28.18 68.4 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.928 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.2 tpp85 -72.42 -45.2 60.74 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.899 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.37 -31.1 71.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.072 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.32 -30.35 64.71 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.844 -179.867 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.2 tt -82.23 -44.63 16.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.943 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.59 -30.6 67.33 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.124 179.741 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.29 -31.73 54.63 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.88 171.52 9.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.912 179.84 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 18.3 tpt180 -132.6 -49.77 0.9 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.887 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -60.75 -31.53 70.85 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.131 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 6.2 tpt -69.43 -39.99 77.51 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.885 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -60.56 -32.32 71.4 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.91 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 28.1 mtm180 -74.52 -30.73 61.9 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.84 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 10.8 mt . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.906 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 50.8 mm . . . . . 0 N--CA 1.457 -0.091 0 CA-C-O 120.854 0.359 . . . . 0.0 111.15 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -62.02 -36.28 81.1 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.921 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.3 -33.34 53.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.123 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.3 tp -81.19 -34.44 32.3 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.903 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.91 -31.97 63.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.37 -45.14 88.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.198 -0.456 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 3.9 mtpp -68.13 -34.01 75.57 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.15 -32.63 64.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.101 179.818 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.51 -47.81 30.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.089 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.17 -29.63 69.91 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.78 -43.62 68.37 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.918 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -41.21 97.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -68.13 -44.35 76.28 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.15 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.49 -34.89 65.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.92 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 -77.07 -29.03 54.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.895 -179.906 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.2 -48.08 83.23 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.86 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -62.86 -39.24 93.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -66.46 -42.21 87.9 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.844 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 15.1 m -71.92 -31.0 65.94 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.885 -179.768 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 47.9 tt0 -59.43 -30.76 68.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.957 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -74.95 -30.24 61.17 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -101.77 29.91 4.67 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.908 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -80.12 -59.75 2.59 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.863 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 111' ' ' ILE . . . . . 0.496 HG23 ' HB2' ' A' ' 114' ' ' LYS . 16.8 mt -100.94 56.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.129 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 22.2 t70 -92.55 -28.6 16.66 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.942 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -93.33 -31.01 14.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.928 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 114' ' ' LYS . . . . . 0.496 ' HB2' HG23 ' A' ' 111' ' ' ILE . 3.4 mttp -69.25 -27.22 65.25 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.892 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.98 -47.92 33.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.851 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.23 -30.08 69.06 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.069 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -63.44 -58.06 8.25 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.86 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 63.0 mt -59.13 -29.19 67.22 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.898 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -66.22 -64.46 0.85 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.138 179.771 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 mt -55.01 -41.42 71.27 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.894 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt -61.81 121.5 13.05 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.889 179.81 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 -119.08 -44.79 2.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.894 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -53.82 -41.35 67.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.134 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.15 -35.28 66.97 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.879 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -66.94 -41.18 87.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.877 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -57.27 13.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.864 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 4.3 mt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.918 -179.985 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 7.0 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.862 0.363 . . . . 0.0 111.175 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.33 -38.45 91.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.82 179.872 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.72 -34.06 57.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -60.17 -54.75 42.17 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.912 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -64.23 -30.5 71.55 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.885 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -70.92 -37.75 72.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.095 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -61.29 -38.8 88.09 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.898 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -65.4 -37.71 87.77 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.131 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.83 -28.68 66.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.062 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 13.9 tptp -65.96 -40.27 91.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.27 -26.4 61.08 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.863 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 39.2 ttt180 -67.11 -35.76 80.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.92 -42.74 99.9 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.106 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -53.09 -35.79 59.98 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.858 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.6 tmt_? -69.63 -45.48 68.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.889 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -36.66 83.49 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.865 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.8 -58.79 6.18 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.9 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -88.47 54.17 2.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.916 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 94.4 p -62.74 -49.29 75.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.89 -179.826 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -86.37 -35.81 19.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.941 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.36 -44.37 91.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.922 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -96.35 34.34 1.63 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.87 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -72.18 -37.93 69.2 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.885 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp -86.83 56.1 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.099 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -86.73 -29.66 22.22 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.849 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -53.68 -57.26 11.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.88 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -59.8 -28.55 67.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.925 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.33 -43.49 94.46 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -67.11 -30.95 71.1 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.105 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.43 -26.72 66.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.898 -179.906 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -41.32 35.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.901 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -57.35 -25.44 59.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.107 179.778 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -55.74 31.12 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.936 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.22 126.16 34.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 179.837 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.32 -26.59 21.03 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.886 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -61.84 -25.23 67.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.06 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 14.5 mmt -64.19 -36.97 85.81 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.845 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -57.06 -31.39 65.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.907 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 18.7 tpt180 -53.85 -55.42 26.8 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.915 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 35.5 tp . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.914 -179.963 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 4.1 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.831 0.348 . . . . 0.0 111.106 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -66.59 -49.24 66.99 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.835 179.891 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 33.6 m -70.86 -33.21 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.1 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.09 -32.08 73.34 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.903 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 45.1 ttm-85 -66.14 -49.03 68.87 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.852 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.57 -30.06 70.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.113 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 17.4 tttt -72.78 -26.4 61.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.19 -46.48 61.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.083 179.848 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.32 -43.62 98.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.09 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.5 -33.54 71.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -64.88 -33.86 77.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -80.23 -26.92 38.85 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.827 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -65.3 -32.22 73.76 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.082 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -90.32 -29.74 17.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.884 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -71.03 -32.33 69.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.818 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.0 -26.42 60.44 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.881 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.91 -41.27 62.35 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.944 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -76.1 -32.17 59.08 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.931 179.878 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 1.6 m -56.89 -42.87 80.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.86 -179.762 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -28.99 67.94 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.897 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.4 tp-100 -83.81 -38.83 20.75 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.918 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -58.75 -40.42 83.82 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -65.44 -52.88 50.02 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.859 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt -86.47 56.1 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.099 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.5 t0 -99.8 -26.51 14.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.864 179.861 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -36.92 85.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.854 -179.855 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.97 -32.63 74.0 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.876 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -63.41 -28.47 70.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.88 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.73 -36.21 83.54 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.096 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -62.49 -34.41 76.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -28.19 68.35 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.929 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -82.32 -40.74 21.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.078 179.793 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.4 tp -57.4 -57.33 13.12 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.869 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -56.68 102.07 0.07 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.887 179.856 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -108.78 -36.6 6.1 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.908 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -52.59 -38.25 59.68 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.119 179.915 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -39.99 73.4 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.901 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 55.0 m-20 -68.91 -31.67 70.76 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.905 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 126' ' ' ARG . . . . . 0.573 ' HB3' HD12 ' A' ' 127' ' ' LEU . 0.0 OUTLIER -58.34 -29.26 65.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.872 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 127' ' ' LEU . . . . . 0.573 HD12 ' HB3' ' A' ' 126' ' ' ARG . 5.1 mp . . . . . 0 C--N 1.328 -0.358 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.914 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.861 0.362 . . . . 0.0 111.133 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 m-20 -57.12 -32.54 66.43 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.902 179.852 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 26.8 m -70.93 -33.43 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.082 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -45.82 67.36 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -59.05 -32.69 69.99 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.842 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.89 -51.24 65.42 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.113 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -65.27 -34.42 78.32 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.889 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.58 -36.02 82.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.101 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.33 -27.68 67.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.111 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.32 -47.16 58.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.906 179.944 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 -54.52 -39.14 67.34 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.876 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -63.41 -35.04 79.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.865 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -64.84 -54.34 32.54 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.154 179.921 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -54.48 -38.36 66.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.894 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -56.92 15.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.892 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.8 mmm-85 -62.31 -28.84 70.02 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.895 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -92.54 15.13 14.88 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.991 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 16.9 tp60 -88.61 50.82 2.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.847 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 96.4 p -89.62 -32.09 17.25 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.833 -179.8 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.71 -30.32 63.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.921 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -67.26 -26.31 66.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.931 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -96.48 37.53 1.26 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.809 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.4 p-10 -65.44 -36.49 84.06 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.821 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 75.3 mt -55.34 -32.23 28.72 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.366 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.096 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -87.72 -27.85 22.13 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.892 179.844 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -68.29 -41.36 81.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.85 -179.913 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 6.9 ttmt -66.73 -28.06 68.12 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.909 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 ttm180 -63.06 -55.44 25.45 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.875 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.93 -42.92 72.87 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.092 179.907 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.37 -43.57 96.44 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.885 -179.907 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.06 -46.61 65.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.882 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -75.56 -27.48 58.64 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.097 179.814 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.71 -46.78 86.57 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.881 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.2 mmpt? -84.2 86.66 7.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.922 179.833 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.5 -39.92 16.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.235 -0.438 . . . . 0.0 110.917 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.56 -41.28 89.81 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.087 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 3.4 mtp -61.9 -46.72 88.15 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.911 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -57.94 -31.16 66.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.902 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.09 -55.9 24.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.867 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.954 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 47.1 mm . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.875 0.369 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.2 -33.78 69.65 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.865 179.865 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 82.1 t -62.65 -42.26 95.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.114 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.15 -39.4 92.48 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.905 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 ttp85 -67.32 -41.54 85.11 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.876 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.95 -49.87 64.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.085 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -59.61 -39.79 85.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.93 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.31 -45.59 80.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.159 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.45 -40.47 61.89 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.054 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -45.75 88.25 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.897 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -67.32 -32.07 72.78 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.839 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -62.16 -38.97 91.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.853 -179.901 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.15 -30.29 62.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.128 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -32.16 71.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.856 -179.9 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -81.54 -29.18 33.6 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.857 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -33.64 76.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.848 -179.877 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.3 mp -68.75 -51.84 36.94 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.945 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -87.42 57.95 4.7 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.944 179.878 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.9 t -95.22 -58.24 2.2 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.845 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 36.6 tt0 -56.25 -42.28 77.12 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.928 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -59.22 -28.84 67.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.95 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.56 -32.97 68.69 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.862 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 38.7 t0 -71.25 -32.58 68.91 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.877 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.1 pt -101.3 45.0 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -89.03 -30.3 18.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.92 179.808 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -53.12 -57.85 9.02 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.868 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.66 -34.43 71.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.836 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 2.4 tpt180 -53.35 -34.54 57.93 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -81.18 -31.16 34.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.142 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -67.82 -26.35 66.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.867 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.8 mp -84.55 -31.84 24.17 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.944 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -68.47 -33.21 73.78 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.113 179.769 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.77 27.6 3.86 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.902 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.77 174.35 0.11 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.935 179.856 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 15.1 ptt180 -116.86 14.12 15.12 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.851 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -75.21 -39.29 60.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.103 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 18.7 mtm -75.48 -32.0 60.42 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.872 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -65.48 -47.87 74.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.9 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 7.3 ttm-85 -53.8 -39.55 65.57 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.867 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.918 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 42.4 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.828 0.346 . . . . 0.0 111.174 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -62.9 -51.86 65.33 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.866 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 27.2 m -58.98 -33.16 49.24 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.105 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 77.6 mt -67.16 -55.02 15.88 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.856 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.25 -29.72 70.02 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.887 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.46 -37.45 81.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.166 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.22 -27.81 63.75 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.914 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.2 -36.13 71.81 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.062 179.834 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.63 -47.85 44.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.121 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -52.18 -44.42 64.65 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 15.8 tp10 -64.05 -31.7 72.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.844 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -49.79 62.94 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.827 -179.85 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -56.81 -32.34 65.62 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.089 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.24 -32.69 73.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.903 -179.906 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -72.81 -53.56 11.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.924 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 16.2 mtt85 -57.15 -45.52 83.5 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.842 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.94 -32.37 69.53 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.858 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -74.21 -29.1 61.57 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.934 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.7 -27.56 40.69 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.866 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.72 -60.5 3.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.915 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.54 -33.07 74.78 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.917 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -97.38 42.02 1.1 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.896 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -101.39 -41.75 6.54 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.86 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.1 pp -100.07 34.25 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 0.0 111.172 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -99.06 -43.88 6.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.834 179.902 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -79.0 -28.0 43.36 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 23.6 mmtt -73.61 -27.08 61.1 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.891 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.67 -41.5 37.95 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.86 -33.22 71.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.138 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -70.31 -26.44 63.78 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.868 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 tp -73.82 -33.8 64.31 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.9 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -69.27 -36.97 77.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.09 179.833 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.4 tp -52.53 -56.33 15.96 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt -82.34 144.29 30.67 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.875 179.862 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 5.0 ptp85 -119.85 14.22 12.43 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.906 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -77.62 -47.86 18.27 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.097 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 1.1 ttt -57.33 -42.52 82.09 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.871 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 34.4 m120 -60.03 -47.49 85.63 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.863 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 11.9 ttt85 -63.31 -55.73 22.3 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.873 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.907 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' ILE . . . . . 0.656 HG22 ' H ' ' A' ' 90' ' ' VAL . 37.9 mm . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.807 0.336 . . . . 0.0 111.117 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -57.5 -32.96 67.53 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.853 179.861 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' VAL . . . . . 0.656 ' H ' HG22 ' A' ' 88' ' ' ILE . 21.9 t -58.98 -49.22 83.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.078 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.57 85.14 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.961 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.58 -38.09 66.28 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.817 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -69.92 -35.18 74.37 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.075 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.78 -34.02 66.66 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.973 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -72.79 -41.44 64.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.119 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.09 -31.48 71.16 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -47.6 66.36 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.883 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 63.8 tt0 -53.28 -39.12 63.7 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.883 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.12 -27.75 35.42 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.893 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -58.69 -32.25 68.98 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.896 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -79.75 -43.23 22.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.909 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 13.7 ttp180 -63.15 -30.42 71.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.879 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.24 -30.26 54.46 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.861 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 8.8 tp -69.3 -41.59 76.58 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.933 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.2 mt-30 -85.88 54.71 3.23 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.916 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.9 t -78.31 -36.46 46.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.803 -179.755 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.51 -35.71 68.33 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.84 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -55.63 -40.98 72.88 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 66.5 m-20 -98.44 40.64 1.17 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.858 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -79.14 -39.63 33.04 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.837 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.2 pt -103.09 39.88 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -88.88 -46.83 8.62 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.906 179.855 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 37.0 m-85 -86.54 -29.17 22.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.875 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.0 -47.76 76.38 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.909 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.12 -26.37 64.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.867 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.05 -42.05 97.74 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.107 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -75.63 -32.48 60.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.889 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.9 mt -59.64 -33.03 70.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.922 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.04 -34.93 72.49 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.132 179.783 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.47 -61.68 1.69 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.02 123.02 19.49 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.874 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 12.8 ptm180 -112.17 14.17 20.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.854 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.61 -54.55 45.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.086 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -58.31 -34.43 70.58 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.904 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 38.9 m-20 -70.19 -41.5 73.63 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.856 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -52.83 -48.3 67.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.838 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.879 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 17.9 pt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.807 0.337 . . . . 0.0 111.121 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -57.48 -50.81 71.84 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.895 179.885 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 17.7 m -56.71 -38.05 55.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.085 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.8 tt -64.97 -28.51 69.57 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.962 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 mtt-85 -72.88 -48.26 38.94 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.931 179.87 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -57.23 -26.56 60.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.104 179.908 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -67.09 -32.82 74.23 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.887 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.25 65.61 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.069 179.863 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.4 -40.63 96.16 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.108 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.03 -35.4 80.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.885 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -72.59 -40.04 66.88 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.837 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.4 ttm180 -69.83 -33.18 71.97 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.889 -179.901 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -60.12 -52.25 66.14 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -52.82 -37.31 59.83 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.871 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -68.49 -46.32 69.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.853 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -58.57 -45.99 87.85 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.847 -179.856 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.08 -41.26 92.08 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.875 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -83.16 56.44 3.51 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.898 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -67.83 -33.92 75.73 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.859 -179.83 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -61.55 -26.25 67.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.921 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -53.2 -29.06 29.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.869 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 28.5 m-20 -94.34 41.33 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.83 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 7.5 p-10 -74.78 -36.1 62.54 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.931 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.8 tt -60.61 -27.62 40.87 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.133 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -67.97 -32.28 72.59 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.85 179.898 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 48.5 t80 -77.82 -47.25 19.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.911 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.61 -33.16 65.98 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -76.25 -36.0 58.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.943 179.921 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.38 -43.78 93.43 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.139 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 21.5 mt-10 -61.63 -28.94 69.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.879 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.7 tt -58.05 -47.94 81.59 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.945 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -73.51 -26.66 60.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.081 179.797 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.1 tp -101.21 37.99 1.66 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -107.21 120.9 43.37 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.897 179.843 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.5 mmt85 -108.19 14.1 25.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.89 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.64 -34.12 72.39 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.114 179.925 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.45 -31.51 69.86 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 3.0 t30 -68.33 -30.56 69.56 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.898 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -26.44 68.7 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.839 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.328 -0.348 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 91' ' ' LEU . 3.7 mp . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.817 0.341 . . . . 0.0 111.132 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 99.2 m-20 -70.49 -26.82 63.79 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.88 179.84 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.9 t -63.18 -39.46 85.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.061 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 14.3 tp -75.97 -27.4 57.47 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.892 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.52 -32.26 66.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.848 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -65.47 -45.73 82.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.18 -36.25 79.34 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.75 -33.04 74.77 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.041 179.817 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -69.19 -33.99 74.21 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.096 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -70.49 -40.72 73.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.953 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -68.74 -52.58 29.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.909 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.0 ttp180 -53.43 -35.04 60.02 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.19 -50.86 70.14 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.117 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.01 -29.42 70.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.893 -179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.4 ttt-85 -67.82 -29.99 69.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.14 -29.47 16.48 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.904 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.77 -31.98 73.26 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.963 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -78.41 -32.73 48.87 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.929 179.849 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.0 p -58.2 -33.63 69.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.883 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 19.9 tm0? -85.34 -28.17 25.39 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.881 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.01 -26.67 68.37 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 14.0 t0 -67.65 -40.99 84.52 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -59.23 -41.01 87.69 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.834 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 28.4 pt -104.45 42.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.166 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -69.54 -30.07 67.8 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -53.12 -59.27 4.75 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.824 -179.847 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -36.81 84.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.893 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.01 -29.98 61.16 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.847 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -72.29 -43.1 64.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.103 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.51 -49.78 76.19 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.878 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.6 tt -66.76 -31.46 72.11 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.921 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.53 -43.08 93.57 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.077 179.804 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.94 -42.83 89.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.917 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 3.4 ttmt -52.8 121.11 6.61 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.903 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -122.39 14.23 10.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.856 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -88.05 -31.69 19.15 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.123 179.865 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 21.1 ptm -54.75 -31.58 58.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.916 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.56 -51.08 66.96 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.887 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 55.5 mtt180 -60.96 -28.16 68.78 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.843 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 2.0 tp . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.94 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pp . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.834 0.349 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -57.25 -53.17 61.17 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.877 179.829 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 47.2 t -54.73 -38.11 42.39 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.105 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -54.26 44.36 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.82 -45.13 82.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.878 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -61.16 -43.94 98.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.185 -0.462 . . . . 0.0 111.093 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -67.8 -36.58 80.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.902 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -66.63 -35.18 79.55 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.08 179.826 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -63.9 -37.21 86.57 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.072 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -67.49 -44.82 77.59 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.925 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 74.3 tt0 -65.69 -41.53 92.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.892 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.33 -55.92 28.73 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.822 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.96 -34.8 66.04 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.117 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 31.4 tp10 -58.21 -45.86 86.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.825 -179.896 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 43.4 mtt180 -68.19 -31.12 70.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.871 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.7 ttm-85 -58.86 -29.73 67.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.853 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.89 -55.47 3.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.915 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 37.5 mt-30 -88.96 50.89 2.03 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.934 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 12.2 t -77.08 -29.49 55.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.87 -179.801 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -54.13 -30.82 50.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.896 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -71.65 -45.54 61.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.911 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -54.67 -30.97 56.97 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.851 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -56.02 -46.74 78.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.819 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.3 pt -108.89 44.05 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.153 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -72.08 -49.0 39.92 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.865 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 21.2 t80 -55.15 -29.75 58.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.003 0.43 . . . . 0.0 110.948 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.35 -45.73 89.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.923 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.58 -35.81 81.11 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.878 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.33 -28.84 66.59 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.105 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -39.26 79.27 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.878 -179.911 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.15 -31.3 65.84 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.906 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -76.07 -35.24 59.48 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.092 179.781 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.01 -36.45 67.95 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.942 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -138.08 124.05 20.15 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.93 179.782 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -94.0 14.12 20.74 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.871 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -94.65 -29.47 14.82 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.132 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 13.3 ttt -62.91 -34.99 78.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.849 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -60.78 -32.9 72.21 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.895 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.81 -26.44 29.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.857 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.365 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.1 pt . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.805 0.335 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -70.49 -50.02 42.33 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.841 179.86 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 34.8 m -68.84 -33.7 60.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.135 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.5 tp -62.34 -42.29 99.27 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.927 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.78 -55.2 35.17 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.85 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.94 -38.09 72.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.14 179.907 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -62.64 -44.22 96.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.924 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.12 68.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.235 -0.439 . . . . 0.0 111.103 179.785 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.42 -43.12 97.09 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.114 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -61.9 -45.01 95.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.882 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -57.91 -40.31 80.05 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.871 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 -61.88 -28.5 69.55 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.869 -179.897 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -66.18 -57.69 7.07 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.116 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.03 -39.41 85.8 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.869 -179.926 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.86 -36.9 81.11 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.888 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -52.15 -37.68 55.28 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.907 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.3 mt -83.4 -28.56 28.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.887 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -72.2 -26.93 62.24 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.923 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -35.01 61.02 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.892 -179.847 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -54.11 -51.67 63.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.92 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -67.47 -27.95 67.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.88 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 55.0 m-20 -102.3 32.32 3.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.846 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -55.19 -63.55 1.12 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.0 pt -98.85 33.52 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.144 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -95.87 -30.7 13.51 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.885 179.838 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.46 -37.47 16.95 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.89 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.42 -27.67 68.7 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.66 -29.59 17.65 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.859 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.53 99.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 22.6 pt-20 -64.89 -35.68 81.93 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.879 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.47 -27.06 45.92 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.853 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -86.08 -47.36 9.61 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.76 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.6 mt -55.33 -65.94 0.5 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.957 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 5.5 pttt -134.06 148.59 51.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.8 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -111.71 14.1 21.15 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.905 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.57 -29.52 68.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.122 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 2.2 mpp? -68.27 -39.89 82.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.892 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -74.81 -37.23 62.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -50.94 71.79 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.885 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.327 -0.372 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.924 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 30.3 mm . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.858 0.361 . . . . 0.0 111.107 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -57.49 -52.33 65.83 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 179.895 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.9 m -61.56 -33.84 59.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.103 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.36 -46.29 77.24 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.957 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 7.5 ttt85 -69.39 -30.65 68.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.882 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.23 -41.6 75.95 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.1 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.5 mtmt -68.99 -33.59 73.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -64.83 -32.77 74.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.136 179.787 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -70.16 -30.48 67.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.093 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -37.44 75.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.896 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.1 tm-20 -79.65 -39.85 30.5 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.879 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.41 -40.18 93.07 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.877 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.62 -60.67 3.11 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.124 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.5 -35.48 68.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.87 -179.92 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -66.24 -37.86 86.52 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.87 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -56.82 -38.01 72.0 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.4 tp -68.01 -41.45 82.19 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.949 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -54.84 -43.16 72.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.909 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 58.1 m -56.11 -33.93 65.57 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.793 -179.793 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.01 -37.13 67.05 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -63.5 -59.05 5.15 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.881 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 -95.2 38.58 1.13 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.847 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -64.26 -32.87 74.63 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.9 tt -64.73 -26.13 39.46 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.163 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -64.4 -29.06 70.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.904 179.815 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -80.13 -46.97 15.5 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.848 -179.884 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.05 -38.32 90.65 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.874 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -61.07 -28.73 69.29 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.86 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.58 -27.53 61.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -84.06 -39.64 19.33 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.847 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 118' ' ' LEU . . . . . 0.427 HD21 ' HE1' ' A' ' 124' ' ' MET . 0.3 OUTLIER -55.13 -42.92 73.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.962 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -56.24 -36.01 68.02 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.094 179.744 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.2 tp -98.49 45.19 1.01 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.924 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 6.3 mttm -157.69 140.82 15.22 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.927 179.842 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.33 14.14 7.16 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.81 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -56.13 -30.67 62.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.116 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 124' ' ' MET . . . . . 0.427 ' HE1' HD21 ' A' ' 118' ' ' LEU . 29.2 mtm -64.76 -30.17 71.17 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.87 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -57.85 -44.05 86.29 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.855 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? -73.64 -30.0 62.68 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.828 -179.883 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.328 -0.344 0 CA-C-N 116.141 -0.482 . . . . 0.0 110.944 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 43.1 mt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.819 0.342 . . . . 0.0 111.078 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -70.36 -29.56 66.26 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.876 179.867 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -55.65 -33.96 34.72 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.109 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 5.6 tp -57.64 -36.68 72.17 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.89 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 53.3 mmm-85 -54.17 -40.97 68.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.457 . . . . 0.0 110.913 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.84 -27.28 67.96 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.117 179.922 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.4 tptt -66.88 -33.83 76.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.89 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.75 -37.18 73.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.099 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.84 -35.48 62.39 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.076 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -27.75 62.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.91 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -73.42 -34.57 65.54 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.91 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.4 ttm180 -63.89 -32.53 74.08 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.849 -179.911 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -80.11 -32.73 39.07 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.11 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.3 tm-20 -66.85 -44.97 79.63 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.928 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -27.27 59.56 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.865 -179.907 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -72.53 -26.72 61.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.887 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.47 -48.8 59.61 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.914 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -87.39 58.96 5.25 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.902 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.01 -34.31 65.69 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.877 -179.848 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 18.6 mp0 -56.77 -31.46 64.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.912 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -77.08 -34.75 56.97 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.895 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -62.72 -39.37 93.85 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.861 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.2 -28.62 66.82 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.808 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 46.5 mm -86.28 -34.94 8.45 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.163 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.61 -31.53 68.16 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.833 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -58.1 -44.78 87.83 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.91 -179.93 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.45 -34.33 75.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.91 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.35 -42.31 81.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.884 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.07 -38.17 72.48 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.149 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -30.72 70.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.06 -42.47 23.65 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.927 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.82 -31.92 68.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.168 179.757 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.46 -59.31 4.58 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -125.45 136.35 53.29 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.843 179.817 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 5.2 ptp85 -120.0 14.14 12.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.859 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -56.81 -26.97 59.16 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.093 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 62.1 mtp -63.25 -34.26 77.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.869 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -71.85 -39.15 69.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.882 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.2 -30.02 69.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.888 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.882 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 75.0 mt . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.816 0.341 . . . . 0.0 111.136 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -66.48 -29.33 69.42 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.856 179.873 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 55.1 t -65.02 -33.66 65.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.166 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.8 mp -68.15 -36.23 79.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 22.1 ttt85 -63.61 -55.8 20.85 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.885 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.63 -33.54 72.94 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.076 179.91 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.74 -42.12 78.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.93 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.35 -37.26 80.32 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.811 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.49 -41.38 84.61 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.077 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 21.0 tttm -61.6 -40.91 96.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.925 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.28 -41.71 96.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.869 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.04 -28.39 69.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.82 -179.903 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -72.89 -34.93 66.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.067 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 101' ' ' GLU . . . . . 0.624 ' HA ' HD12 ' A' ' 104' ' ' LEU . 26.4 tt0 -74.61 -41.57 60.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.903 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -36.03 62.97 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.928 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -70.95 -28.02 64.18 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.868 -179.885 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.624 HD12 ' HA ' ' A' ' 101' ' ' GLU . 29.9 mt -73.89 -43.71 57.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.9 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.7 tm0? -64.09 -33.29 75.42 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.932 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 21.7 t -59.61 -40.67 88.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.857 -179.807 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -62.05 -30.3 70.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.894 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -64.53 -47.54 78.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.887 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -100.91 41.17 1.2 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 21.7 t70 -101.31 -28.35 12.67 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.827 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -61.8 -32.63 54.56 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.1 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 -73.31 -47.39 43.04 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.88 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -63.04 -29.95 71.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.883 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -65.39 -41.49 93.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.899 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.5 -36.07 52.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.09 -37.11 73.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.12 179.898 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.8 -29.78 66.05 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.931 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.94 -29.9 65.53 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.911 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -81.57 -28.02 34.04 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.127 179.752 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.52 -46.6 53.84 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 16.3 pttt -140.58 138.48 34.48 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.905 179.83 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 1.2 tpp180 -115.07 14.18 17.03 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.873 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -81.5 -30.89 33.09 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.156 -0.474 . . . . 0.0 111.153 179.9 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -53.52 -49.84 66.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.836 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 24.2 m-80 -59.66 -30.08 68.49 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.869 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.5 -35.35 80.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.867 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.945 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.2 pt . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.883 0.373 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -64.63 -33.91 77.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.902 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -59.87 -34.39 55.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.126 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.6 mt -85.04 -33.16 22.56 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.92 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.07 -41.65 73.85 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.87 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.67 -26.93 64.3 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.049 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.94 -26.52 66.04 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.885 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -74.78 -29.91 61.27 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.109 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.18 -29.5 64.07 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.082 179.932 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -40.49 68.53 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.874 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -64.42 -37.09 86.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -53.02 16.1 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.883 -179.904 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -53.52 -32.74 51.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.07 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -46.07 63.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.901 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -57.57 -46.8 83.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.9 -179.931 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.22 -41.53 75.81 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.89 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.78 -27.03 67.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -81.78 58.22 3.73 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.956 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.2 m -78.05 -49.4 14.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.894 -179.796 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -56.01 -31.03 62.72 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.887 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -77.86 -27.96 49.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.933 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.2 t0 . . . . . 0 C--N 1.328 -0.334 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.942 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 43.0 mm . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.77 0.319 . . . . 0.0 111.137 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -61.24 -26.4 67.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.873 179.87 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.62 -33.37 60.51 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.27 -51.18 69.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.886 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.26 -37.2 64.41 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.925 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.79 -27.69 65.27 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.128 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 78.4 mm-40 -91.26 -36.1 14.09 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.859 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.51 -33.32 71.21 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.1 -28.71 69.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.144 179.757 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.38 -41.86 32.0 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.907 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.322 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.913 179.806 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 12.9 pt . . . . . 0 N--CA 1.457 -0.115 0 CA-C-O 120.84 0.352 . . . . 0.0 111.187 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.27 -48.27 68.21 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.83 179.854 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -63.81 -33.02 59.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.177 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.21 -37.18 86.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.922 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.63 -40.08 95.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.863 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.4 -41.57 85.21 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.159 -0.473 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -66.56 -33.25 75.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.91 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -69.91 -32.57 70.95 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.115 179.788 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.43 -41.03 80.94 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.076 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.4 -34.01 73.31 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.887 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.77 -40.18 69.46 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.874 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.1 -31.49 72.38 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.876 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -67.46 -56.21 10.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -60.02 -26.27 65.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.862 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.32 -31.78 69.47 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.862 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -36.09 24.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.875 -179.865 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.5 tp -59.49 -46.23 89.41 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.915 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -65.07 -39.6 93.47 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.906 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 4.0 m -55.57 -49.51 72.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.847 -179.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -29.65 68.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.875 -179.901 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.63 -27.52 62.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.896 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 3.0 t0 . . . . . 0 C--N 1.328 -0.346 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.884 179.983 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.7 pt . . . . . 0 C--O 1.233 0.188 0 CA-C-O 120.822 0.344 . . . . 0.0 111.094 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -79.16 -35.79 41.42 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.886 179.798 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 51.0 p90 -56.17 -32.26 64.16 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.893 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.79 -28.47 49.25 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.922 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -90.51 -26.81 19.57 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.858 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.16 -26.49 63.0 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.1 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -91.13 -29.29 17.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.943 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 mt -70.88 -36.62 72.86 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.913 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -53.68 -31.99 49.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.09 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.06 -53.65 46.5 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.871 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.9 mttt . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.872 179.83 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.812 0.339 . . . . 0.0 111.11 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.38 -27.15 66.86 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.877 179.883 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 22.0 t -75.57 -46.58 36.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.467 . . . . 0.0 111.141 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.92 -30.12 67.6 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.896 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 17.6 ttp180 -67.89 -42.75 80.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.886 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.41 -39.54 89.05 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.102 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.37 -46.84 84.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.897 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -57.81 -40.44 79.95 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.077 179.877 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.22 -47.09 87.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.082 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 10.7 tptp -61.28 -42.61 98.94 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.919 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -57.68 -46.07 84.76 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.86 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -57.94 -31.46 66.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.863 -179.866 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.0 18.14 14.02 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -113.13 -40.28 3.97 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.87 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -87.98 -34.14 18.16 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.872 -179.883 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -36.95 59.06 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.908 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.99 -31.94 73.18 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -60.78 -32.23 71.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.885 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 28.1 t -64.18 -43.19 95.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -77.42 -35.66 53.92 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.867 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -30.52 71.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.941 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 56.6 t0 . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.828 179.99 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 74.0 mt . . . . . 0 C--O 1.231 0.123 0 CA-C-O 120.832 0.348 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -54.31 -36.25 63.52 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.866 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.4 -57.7 11.17 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.841 -179.834 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -57.58 -36.98 72.43 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.898 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -65.34 -29.01 69.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.875 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -53.08 -35.03 59.12 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.073 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.47 -31.63 62.14 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.893 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 13.9 tp -74.47 -35.02 63.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.889 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -71.15 -25.93 62.77 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.096 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.35 -28.97 28.61 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.876 179.827 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 64.5 mt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.82 0.343 . . . . 0.0 111.095 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 -68.83 -26.97 65.44 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.88 179.86 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 28.2 t -59.79 -35.97 63.32 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.1 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 7.2 tp -53.11 -39.32 63.33 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.919 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -34.53 78.49 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.873 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.5 -31.89 73.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.108 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.48 -43.99 95.69 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.897 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -62.03 -44.23 97.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.06 179.845 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -66.24 -26.26 67.28 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.134 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -41.26 96.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.859 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -78.14 -26.44 47.83 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.893 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 7.0 ttm180 -60.51 -27.71 67.82 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.889 -179.912 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -57.9 -61.12 2.76 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.097 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.76 -28.19 68.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.882 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.32 -26.39 63.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.83 -179.856 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 10.3 ttp85 -66.4 -58.33 5.51 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.95 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 16.2 tp -60.68 -39.69 89.39 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.897 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -85.1 54.71 3.19 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.897 179.891 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.21 -64.3 1.19 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.872 -179.855 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.27 -33.06 40.12 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.864 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 25.8 mm100 -68.77 -37.47 79.36 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.919 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.4 t0 . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.826 179.959 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.2 mp . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.846 0.355 . . . . 0.0 111.116 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.46 -31.57 11.93 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.899 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 20.7 m-85 -67.0 -55.74 13.15 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.864 -179.829 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 -26.08 47.47 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.892 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.58 -27.35 37.46 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.915 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.46 -37.3 80.07 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.099 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -61.54 -36.26 80.07 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.864 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -35.02 79.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.944 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.53 -29.53 70.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.1 179.741 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -82.56 -65.11 1.05 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.899 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.0 mttt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.883 179.847 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 90' ' ' VAL . 2.4 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.791 0.329 . . . . 0.0 111.125 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.67 -32.06 73.42 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.806 179.868 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 37.7 t -62.8 -37.73 79.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.14 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.98 -38.91 68.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.925 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.75 -51.67 63.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.851 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.27 -29.18 68.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.14 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -36.5 81.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.901 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.31 -35.39 77.73 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.078 179.873 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.56 -28.92 69.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.266 -0.425 . . . . 0.0 111.128 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.6 tptt -73.38 -32.39 64.46 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -64.05 -37.49 87.62 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.898 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -33.46 76.06 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.883 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.76 -33.63 75.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.089 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -59.58 -70.69 0.15 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.858 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.0 -29.19 27.82 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.902 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -62.99 -47.79 81.64 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.883 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.24 -50.58 66.85 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -88.79 52.15 2.35 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.929 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.28 -27.33 24.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.828 -179.749 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -43.47 94.36 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.909 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.26 -28.86 53.71 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.899 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.7 t70 . . . . . 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.836 179.98 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . 0.585 HG22 ' HG2' ' A' ' 114' ' ' LYS . 2.8 mp . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.876 0.37 . . . . 0.0 111.145 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -96.69 -27.5 14.75 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.808 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -53.72 -33.38 55.43 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.894 -179.888 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . 0.585 ' HG2' HG22 ' A' ' 111' ' ' ILE . 0.0 OUTLIER -56.47 -32.13 64.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.88 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -33.26 67.04 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.886 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.68 -27.77 61.4 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.108 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -75.71 -27.97 58.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.849 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.3 mp -55.0 -30.13 58.82 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -74.93 -52.17 11.91 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.128 179.777 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -48.4 67.13 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.935 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.9 179.806 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pt . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.803 0.335 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.77 -41.95 99.47 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.796 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 63.6 t -63.65 -45.42 97.52 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.134 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -35.97 79.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -70.23 -26.74 64.0 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.91 -41.53 86.95 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.098 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 16.1 tttm -69.34 -30.51 68.56 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.905 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.68 -34.03 71.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.113 179.823 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.96 -47.03 79.07 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.151 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -59.74 -49.25 78.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.906 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.05 -32.34 70.82 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.886 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.2 -33.14 68.96 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.877 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.49 -41.5 60.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.077 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.12 -53.8 52.67 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.915 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.9 mmt-85 -53.43 -42.63 67.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -55.98 -58.87 6.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.889 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.6 mp -55.16 -32.47 62.16 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.931 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -88.41 51.99 2.33 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.904 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -95.7 -39.29 9.96 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.876 -179.847 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.85 -38.82 73.23 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -32.34 72.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.927 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.4 t0 . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.872 179.946 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.838 0.352 . . . . 0.0 111.147 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 34.9 t70 -98.18 -38.12 9.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.813 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 38.9 t80 -59.72 -51.65 68.87 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.846 -179.857 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 7.9 mttt -66.44 -28.18 68.4 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.928 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.2 tpp85 -72.42 -45.2 60.74 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.899 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.37 -31.1 71.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.072 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.32 -30.35 64.71 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.844 -179.867 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.2 tt -82.23 -44.63 16.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.943 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.59 -30.6 67.33 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.124 179.741 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.29 -31.73 54.63 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.322 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.912 179.84 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 50.8 mm . . . . . 0 N--CA 1.457 -0.091 0 CA-C-O 120.854 0.359 . . . . 0.0 111.15 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -62.02 -36.28 81.1 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.921 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.3 -33.34 53.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.123 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.3 tp -81.19 -34.44 32.3 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.903 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.91 -31.97 63.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.37 -45.14 88.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.198 -0.456 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 3.9 mtpp -68.13 -34.01 75.57 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.15 -32.63 64.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.101 179.818 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.51 -47.81 30.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.089 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.17 -29.63 69.91 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.78 -43.62 68.37 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.918 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -41.21 97.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -68.13 -44.35 76.28 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.15 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.49 -34.89 65.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.92 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 -77.07 -29.03 54.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.895 -179.906 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.2 -48.08 83.23 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.86 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -62.86 -39.24 93.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -66.46 -42.21 87.9 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.844 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 15.1 m -71.92 -31.0 65.94 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.885 -179.768 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 47.9 tt0 -59.43 -30.76 68.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.957 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -74.95 -30.24 61.17 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 . . . . . 0 C--N 1.329 -0.3 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.908 179.938 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . 0.496 HG23 ' HB2' ' A' ' 114' ' ' LYS . 16.8 mt . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.815 0.34 . . . . 0.0 111.129 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 22.2 t70 -92.55 -28.6 16.66 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.942 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -93.33 -31.01 14.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.928 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . 0.496 ' HB2' HG23 ' A' ' 111' ' ' ILE . 3.4 mttp -69.25 -27.22 65.25 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.892 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.98 -47.92 33.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.851 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.23 -30.08 69.06 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.069 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -63.44 -58.06 8.25 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.86 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 63.0 mt -59.13 -29.19 67.22 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.898 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -66.22 -64.46 0.85 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.138 179.771 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 mt -55.01 -41.42 71.27 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.894 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.889 179.81 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 7.0 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.862 0.363 . . . . 0.0 111.175 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.33 -38.45 91.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.82 179.872 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.72 -34.06 57.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -60.17 -54.75 42.17 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.912 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -64.23 -30.5 71.55 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.885 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -70.92 -37.75 72.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.095 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -61.29 -38.8 88.09 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.898 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -65.4 -37.71 87.77 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.131 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.83 -28.68 66.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.062 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 13.9 tptp -65.96 -40.27 91.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.27 -26.4 61.08 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.863 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 39.2 ttt180 -67.11 -35.76 80.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.92 -42.74 99.9 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.106 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -53.09 -35.79 59.98 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.858 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.6 tmt_? -69.63 -45.48 68.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.889 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -36.66 83.49 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.865 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.8 -58.79 6.18 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.9 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -88.47 54.17 2.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.916 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 94.4 p -62.74 -49.29 75.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.89 -179.826 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -86.37 -35.81 19.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.941 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.36 -44.37 91.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.922 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.6 t70 . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.87 179.936 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--O 1.232 0.172 0 CA-C-O 120.796 0.331 . . . . 0.0 111.099 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -86.73 -29.66 22.22 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.849 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -53.68 -57.26 11.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.88 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -59.8 -28.55 67.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.925 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.33 -43.49 94.46 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -67.11 -30.95 71.1 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.105 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.43 -26.72 66.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.898 -179.906 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -41.32 35.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.901 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -57.35 -25.44 59.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.107 179.778 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -55.74 31.12 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.936 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 179.837 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 4.1 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.831 0.348 . . . . 0.0 111.106 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -66.59 -49.24 66.99 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.835 179.891 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 33.6 m -70.86 -33.21 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.1 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.09 -32.08 73.34 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.903 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 45.1 ttm-85 -66.14 -49.03 68.87 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.852 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.57 -30.06 70.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.113 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 17.4 tttt -72.78 -26.4 61.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.19 -46.48 61.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.083 179.848 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.32 -43.62 98.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.09 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.5 -33.54 71.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -64.88 -33.86 77.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -80.23 -26.92 38.85 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.827 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -65.3 -32.22 73.76 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.082 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -90.32 -29.74 17.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.884 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -71.03 -32.33 69.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.818 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.0 -26.42 60.44 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.881 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.91 -41.27 62.35 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.944 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -76.1 -32.17 59.08 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.931 179.878 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 1.6 m -56.89 -42.87 80.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.86 -179.762 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -28.99 67.94 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.897 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.4 tp-100 -83.81 -38.83 20.75 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.918 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 38.8 t70 . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.89 179.963 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt . . . . . 0 C--O 1.231 0.082 0 CA-C-O 120.851 0.358 . . . . 0.0 111.099 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.5 t0 -99.8 -26.51 14.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.864 179.861 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -36.92 85.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.854 -179.855 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.97 -32.63 74.0 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.876 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -63.41 -28.47 70.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.88 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.73 -36.21 83.54 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.096 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -62.49 -34.41 76.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -28.19 68.35 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.929 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -82.32 -40.74 21.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.078 179.793 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.4 tp -57.4 -57.33 13.12 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.869 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.887 179.856 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.861 0.362 . . . . 0.0 111.133 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 m-20 -57.12 -32.54 66.43 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.902 179.852 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 26.8 m -70.93 -33.43 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.082 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -45.82 67.36 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -59.05 -32.69 69.99 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.842 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.89 -51.24 65.42 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.113 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -65.27 -34.42 78.32 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.889 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.58 -36.02 82.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.101 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.33 -27.68 67.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.111 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.32 -47.16 58.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.906 179.944 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 -54.52 -39.14 67.34 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.876 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -63.41 -35.04 79.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.865 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -64.84 -54.34 32.54 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.154 179.921 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -54.48 -38.36 66.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.894 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -56.92 15.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.892 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.8 mmm-85 -62.31 -28.84 70.02 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.895 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -92.54 15.13 14.88 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.991 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 16.9 tp60 -88.61 50.82 2.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.847 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 96.4 p -89.62 -32.09 17.25 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.833 -179.8 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.71 -30.32 63.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.921 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -67.26 -26.31 66.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.931 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.809 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 75.3 mt . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.844 0.354 . . . . 0.0 111.096 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -87.72 -27.85 22.13 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.892 179.844 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -68.29 -41.36 81.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.85 -179.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 6.9 ttmt -66.73 -28.06 68.12 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.909 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 ttm180 -63.06 -55.44 25.45 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.875 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.93 -42.92 72.87 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.092 179.907 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.37 -43.57 96.44 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.885 -179.907 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.06 -46.61 65.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.882 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -75.56 -27.48 58.64 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.097 179.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.71 -46.78 86.57 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.881 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.2 mmpt? . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.922 179.833 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 47.1 mm . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.875 0.369 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.2 -33.78 69.65 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.865 179.865 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 82.1 t -62.65 -42.26 95.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.114 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.15 -39.4 92.48 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.905 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 ttp85 -67.32 -41.54 85.11 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.876 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.95 -49.87 64.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.085 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -59.61 -39.79 85.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.93 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.31 -45.59 80.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.159 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.45 -40.47 61.89 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.054 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -45.75 88.25 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.897 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -67.32 -32.07 72.78 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.839 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -62.16 -38.97 91.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.853 -179.901 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.15 -30.29 62.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.128 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -32.16 71.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.856 -179.9 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -81.54 -29.18 33.6 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.857 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -33.64 76.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.848 -179.877 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.3 mp -68.75 -51.84 36.94 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.945 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -87.42 57.95 4.7 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.944 179.878 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.9 t -95.22 -58.24 2.2 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.845 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 36.6 tt0 -56.25 -42.28 77.12 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.928 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -59.22 -28.84 67.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.95 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.862 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.1 pt . . . . . 0 N--CA 1.457 -0.077 0 CA-C-O 120.823 0.344 . . . . 0.0 111.102 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -89.03 -30.3 18.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.92 179.808 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -53.12 -57.85 9.02 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.868 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.66 -34.43 71.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.836 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 2.4 tpt180 -53.35 -34.54 57.93 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -81.18 -31.16 34.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.142 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -67.82 -26.35 66.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.867 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.8 mp -84.55 -31.84 24.17 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.944 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -68.47 -33.21 73.78 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.113 179.769 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.77 27.6 3.86 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.902 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.935 179.856 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 42.4 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.828 0.346 . . . . 0.0 111.174 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -62.9 -51.86 65.33 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.866 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 27.2 m -58.98 -33.16 49.24 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.105 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 77.6 mt -67.16 -55.02 15.88 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.856 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.25 -29.72 70.02 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.887 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.46 -37.45 81.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.166 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.22 -27.81 63.75 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.914 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.2 -36.13 71.81 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.062 179.834 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.63 -47.85 44.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.121 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -52.18 -44.42 64.65 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 15.8 tp10 -64.05 -31.7 72.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.844 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -49.79 62.94 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.827 -179.85 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -56.81 -32.34 65.62 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.089 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.24 -32.69 73.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.903 -179.906 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -72.81 -53.56 11.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.924 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 16.2 mtt85 -57.15 -45.52 83.5 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.842 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.94 -32.37 69.53 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.858 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -74.21 -29.1 61.57 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.934 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.7 -27.56 40.69 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.866 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.72 -60.5 3.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.915 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.54 -33.07 74.78 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.917 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.2 t70 . . . . . 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.896 179.979 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.1 pp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.808 0.337 . . . . 0.0 111.172 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -99.06 -43.88 6.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.834 179.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -79.0 -28.0 43.36 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 23.6 mmtt -73.61 -27.08 61.1 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.891 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.67 -41.5 37.95 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.86 -33.22 71.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.138 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -70.31 -26.44 63.78 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.868 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 tp -73.82 -33.8 64.31 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.9 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -69.27 -36.97 77.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.09 179.833 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.4 tp -52.53 -56.33 15.96 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.875 179.862 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . 0.656 HG22 ' H ' ' A' ' 90' ' ' VAL . 37.9 mm . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.807 0.336 . . . . 0.0 111.117 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -57.5 -32.96 67.53 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.853 179.861 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . 0.656 ' H ' HG22 ' A' ' 88' ' ' ILE . 21.9 t -58.98 -49.22 83.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.078 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.57 85.14 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.961 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.58 -38.09 66.28 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.817 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -69.92 -35.18 74.37 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.075 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.78 -34.02 66.66 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.973 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -72.79 -41.44 64.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.119 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.09 -31.48 71.16 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -47.6 66.36 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.883 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 63.8 tt0 -53.28 -39.12 63.7 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.883 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.12 -27.75 35.42 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.893 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -58.69 -32.25 68.98 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.896 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -79.75 -43.23 22.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.909 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 13.7 ttp180 -63.15 -30.42 71.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.879 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.24 -30.26 54.46 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.861 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 8.8 tp -69.3 -41.59 76.58 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.933 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.2 mt-30 -85.88 54.71 3.23 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.916 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.9 t -78.31 -36.46 46.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.803 -179.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.51 -35.71 68.33 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.84 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -55.63 -40.98 72.88 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 66.5 m-20 . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.858 179.931 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.2 pt . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.853 0.359 . . . . 0.0 111.162 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -88.88 -46.83 8.62 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.906 179.855 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 37.0 m-85 -86.54 -29.17 22.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.875 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.0 -47.76 76.38 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.909 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.12 -26.37 64.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.867 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.05 -42.05 97.74 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.107 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -75.63 -32.48 60.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.889 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.9 mt -59.64 -33.03 70.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.922 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.04 -34.93 72.49 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.132 179.783 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.47 -61.68 1.69 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.346 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.874 179.841 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 17.9 pt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.807 0.337 . . . . 0.0 111.121 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -57.48 -50.81 71.84 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.895 179.885 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 17.7 m -56.71 -38.05 55.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.085 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.8 tt -64.97 -28.51 69.57 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.962 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 mtt-85 -72.88 -48.26 38.94 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.931 179.87 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -57.23 -26.56 60.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.104 179.908 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -67.09 -32.82 74.23 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.887 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.25 65.61 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.069 179.863 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.4 -40.63 96.16 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.108 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.03 -35.4 80.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.885 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -72.59 -40.04 66.88 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.837 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.4 ttm180 -69.83 -33.18 71.97 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.889 -179.901 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -60.12 -52.25 66.14 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -52.82 -37.31 59.83 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.871 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -68.49 -46.32 69.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.853 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -58.57 -45.99 87.85 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.847 -179.856 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.08 -41.26 92.08 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.875 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -83.16 56.44 3.51 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.898 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -67.83 -33.92 75.73 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.859 -179.83 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -61.55 -26.25 67.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.921 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -53.2 -29.06 29.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.869 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 28.5 m-20 . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.83 179.98 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.8 tt . . . . . 0 C--O 1.232 0.141 0 CA-C-O 120.813 0.34 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -67.97 -32.28 72.59 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.85 179.898 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 48.5 t80 -77.82 -47.25 19.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.911 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.61 -33.16 65.98 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -76.25 -36.0 58.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.943 179.921 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.38 -43.78 93.43 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.139 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 21.5 mt-10 -61.63 -28.94 69.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.879 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.7 tt -58.05 -47.94 81.59 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.945 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -73.51 -26.66 60.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.081 179.797 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.1 tp -101.21 37.99 1.66 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.897 179.843 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 91' ' ' LEU . 3.7 mp . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.817 0.341 . . . . 0.0 111.132 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 99.2 m-20 -70.49 -26.82 63.79 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.88 179.84 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.9 t -63.18 -39.46 85.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.061 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 14.3 tp -75.97 -27.4 57.47 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.892 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.52 -32.26 66.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.848 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -65.47 -45.73 82.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.18 -36.25 79.34 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.75 -33.04 74.77 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.041 179.817 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -69.19 -33.99 74.21 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.096 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -70.49 -40.72 73.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.953 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -68.74 -52.58 29.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.909 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.0 ttp180 -53.43 -35.04 60.02 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.19 -50.86 70.14 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.117 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.01 -29.42 70.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.893 -179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.4 ttt-85 -67.82 -29.99 69.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.14 -29.47 16.48 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.904 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.77 -31.98 73.26 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.963 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -78.41 -32.73 48.87 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.929 179.849 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.0 p -58.2 -33.63 69.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.883 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 19.9 tm0? -85.34 -28.17 25.39 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.881 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.01 -26.67 68.37 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 179.925 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 28.4 pt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.847 0.356 . . . . 0.0 111.166 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -69.54 -30.07 67.8 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -53.12 -59.27 4.75 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.824 -179.847 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -36.81 84.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.893 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.01 -29.98 61.16 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.847 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -72.29 -43.1 64.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.103 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.51 -49.78 76.19 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.878 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.6 tt -66.76 -31.46 72.11 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.921 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.53 -43.08 93.57 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.077 179.804 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.94 -42.83 89.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.917 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 3.4 ttmt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.903 179.883 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pp . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.834 0.349 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -57.25 -53.17 61.17 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.877 179.829 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 47.2 t -54.73 -38.11 42.39 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.105 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -54.26 44.36 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.82 -45.13 82.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.878 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -61.16 -43.94 98.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.185 -0.462 . . . . 0.0 111.093 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -67.8 -36.58 80.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.902 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -66.63 -35.18 79.55 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.08 179.826 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -63.9 -37.21 86.57 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.072 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -67.49 -44.82 77.59 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.925 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 74.3 tt0 -65.69 -41.53 92.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.892 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.33 -55.92 28.73 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.822 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.96 -34.8 66.04 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.117 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 31.4 tp10 -58.21 -45.86 86.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.825 -179.896 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 43.4 mtt180 -68.19 -31.12 70.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.871 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.7 ttm-85 -58.86 -29.73 67.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.853 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.89 -55.47 3.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.915 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 37.5 mt-30 -88.96 50.89 2.03 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.934 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 12.2 t -77.08 -29.49 55.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.87 -179.801 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -54.13 -30.82 50.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.896 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -71.65 -45.54 61.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.911 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.851 179.986 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.3 pt . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.845 0.355 . . . . 0.0 111.153 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -72.08 -49.0 39.92 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.865 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 21.2 t80 -55.15 -29.75 58.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.003 0.43 . . . . 0.0 110.948 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.35 -45.73 89.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.923 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.58 -35.81 81.11 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.878 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.33 -28.84 66.59 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.105 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -39.26 79.27 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.878 -179.911 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.15 -31.3 65.84 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.906 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -76.07 -35.24 59.48 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.092 179.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.01 -36.45 67.95 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.942 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.93 179.782 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.1 pt . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.805 0.335 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -70.49 -50.02 42.33 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.841 179.86 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 34.8 m -68.84 -33.7 60.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.135 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.5 tp -62.34 -42.29 99.27 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.927 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.78 -55.2 35.17 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.85 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.94 -38.09 72.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.14 179.907 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -62.64 -44.22 96.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.924 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.12 68.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.235 -0.439 . . . . 0.0 111.103 179.785 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.42 -43.12 97.09 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.114 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -61.9 -45.01 95.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.882 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -57.91 -40.31 80.05 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.871 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 -61.88 -28.5 69.55 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.869 -179.897 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -66.18 -57.69 7.07 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.116 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.03 -39.41 85.8 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.869 -179.926 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.86 -36.9 81.11 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.888 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -52.15 -37.68 55.28 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.907 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.3 mt -83.4 -28.56 28.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.887 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -72.2 -26.93 62.24 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.923 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -35.01 61.02 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.892 -179.847 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -54.11 -51.67 63.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.92 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -67.47 -27.95 67.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.88 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 55.0 m-20 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.846 179.969 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.0 pt . . . . . 0 C--O 1.231 0.12 0 CA-C-O 120.801 0.334 . . . . 0.0 111.144 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -95.87 -30.7 13.51 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.885 179.838 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.46 -37.47 16.95 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.89 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.42 -27.67 68.7 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.66 -29.59 17.65 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.859 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.53 99.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 22.6 pt-20 -64.89 -35.68 81.93 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.879 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.47 -27.06 45.92 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.853 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -86.08 -47.36 9.61 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.76 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.6 mt -55.33 -65.94 0.5 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.957 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 5.5 pttt . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.8 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 30.3 mm . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.858 0.361 . . . . 0.0 111.107 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -57.49 -52.33 65.83 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 179.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.9 m -61.56 -33.84 59.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.103 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.36 -46.29 77.24 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.957 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 7.5 ttt85 -69.39 -30.65 68.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.882 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.23 -41.6 75.95 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.1 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.5 mtmt -68.99 -33.59 73.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -64.83 -32.77 74.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.136 179.787 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -70.16 -30.48 67.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.093 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -37.44 75.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.896 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.1 tm-20 -79.65 -39.85 30.5 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.879 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.41 -40.18 93.07 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.877 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.62 -60.67 3.11 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.124 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.5 -35.48 68.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.87 -179.92 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -66.24 -37.86 86.52 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.87 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -56.82 -38.01 72.0 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.4 tp -68.01 -41.45 82.19 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.949 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -54.84 -43.16 72.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.909 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 58.1 m -56.11 -33.93 65.57 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.793 -179.793 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.01 -37.13 67.05 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -63.5 -59.05 5.15 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.881 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.847 -179.993 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.9 tt . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.812 0.339 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -64.4 -29.06 70.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.904 179.815 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -80.13 -46.97 15.5 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.848 -179.884 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.05 -38.32 90.65 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.874 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -61.07 -28.73 69.29 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.86 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.58 -27.53 61.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -84.06 -39.64 19.33 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.847 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.13 -42.92 73.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.962 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -56.24 -36.01 68.02 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.094 179.744 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.2 tp -98.49 45.19 1.01 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.924 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 6.3 mttm . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.927 179.842 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 43.1 mt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.819 0.342 . . . . 0.0 111.078 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -70.36 -29.56 66.26 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.876 179.867 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -55.65 -33.96 34.72 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.109 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 5.6 tp -57.64 -36.68 72.17 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.89 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 53.3 mmm-85 -54.17 -40.97 68.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.457 . . . . 0.0 110.913 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.84 -27.28 67.96 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.117 179.922 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.4 tptt -66.88 -33.83 76.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.89 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.75 -37.18 73.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.099 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.84 -35.48 62.39 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.076 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -27.75 62.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.91 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -73.42 -34.57 65.54 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.91 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.4 ttm180 -63.89 -32.53 74.08 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.849 -179.911 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -80.11 -32.73 39.07 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.11 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.3 tm-20 -66.85 -44.97 79.63 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.928 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -27.27 59.56 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.865 -179.907 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -72.53 -26.72 61.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.887 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.47 -48.8 59.61 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.914 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -87.39 58.96 5.25 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.902 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.01 -34.31 65.69 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.877 -179.848 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 18.6 mp0 -56.77 -31.46 64.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.912 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -77.08 -34.75 56.97 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.895 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.9 t70 . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.861 179.961 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 46.5 mm . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.836 0.351 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.61 -31.53 68.16 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.833 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -58.1 -44.78 87.83 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.91 -179.93 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.45 -34.33 75.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.91 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.35 -42.31 81.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.884 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.07 -38.17 72.48 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.149 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -30.72 70.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.06 -42.47 23.65 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.927 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.82 -31.92 68.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.168 179.757 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.46 -59.31 4.58 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.843 179.817 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 75.0 mt . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.816 0.341 . . . . 0.0 111.136 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -66.48 -29.33 69.42 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.856 179.873 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 55.1 t -65.02 -33.66 65.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.166 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.8 mp -68.15 -36.23 79.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 22.1 ttt85 -63.61 -55.8 20.85 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.885 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.63 -33.54 72.94 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.076 179.91 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.74 -42.12 78.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.93 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.35 -37.26 80.32 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.811 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.49 -41.38 84.61 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.077 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 21.0 tttm -61.6 -40.91 96.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.925 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.28 -41.71 96.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.869 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.04 -28.39 69.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.82 -179.903 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -72.89 -34.93 66.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.067 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' GLU . . . . . 0.624 ' HA ' HD12 ' A' ' 104' ' ' LEU . 26.4 tt0 -74.61 -41.57 60.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.903 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -36.03 62.97 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.928 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -70.95 -28.02 64.18 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.868 -179.885 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' LEU . . . . . 0.624 HD12 ' HA ' ' A' ' 101' ' ' GLU . 29.9 mt -73.89 -43.71 57.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.9 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.7 tm0? -64.09 -33.29 75.42 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.932 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 21.7 t -59.61 -40.67 88.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.857 -179.807 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -62.05 -30.3 70.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.894 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -64.53 -47.54 78.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.887 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 179.966 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.831 0.348 . . . . 0.0 111.1 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 -73.31 -47.39 43.04 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.88 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -63.04 -29.95 71.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.883 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -65.39 -41.49 93.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.899 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.5 -36.07 52.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.09 -37.11 73.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.12 179.898 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.8 -29.78 66.05 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.931 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.94 -29.9 65.53 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.911 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -81.57 -28.02 34.04 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.127 179.752 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.52 -46.6 53.84 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 16.3 pttt . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.905 179.83 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.2 pt . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.883 0.373 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -64.63 -33.91 77.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.902 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -59.87 -34.39 55.83 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.126 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.6 mt -85.04 -33.16 22.56 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.92 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -70.07 -41.65 73.85 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.87 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.67 -26.93 64.3 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.049 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -59.94 -26.52 66.04 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.885 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -74.78 -29.91 61.27 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.109 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.18 -29.5 64.07 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.082 179.932 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.99 -40.49 68.53 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.874 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -64.42 -37.09 86.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -53.02 16.1 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.883 -179.904 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -53.52 -32.74 51.77 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.07 179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -70.66 -46.07 63.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.901 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.2 ttm180 -57.57 -46.8 83.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.9 -179.931 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.22 -41.53 75.81 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.89 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -60.78 -27.03 67.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 7.6 mm100 -81.78 58.22 3.73 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.956 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.2 m -78.05 -49.4 14.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.894 -179.796 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 7.3 mt-30 -56.01 -31.03 62.72 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.887 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -77.86 -27.96 49.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.933 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -99.53 35.63 1.93 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -99.97 -30.95 11.71 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.822 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 43.0 mm -70.64 -53.57 21.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 m-20 -61.24 -26.4 67.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.873 179.87 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.62 -33.37 60.51 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.27 -51.18 69.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.886 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.26 -37.2 64.41 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.925 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.79 -27.69 65.27 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.128 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 78.4 mm-40 -91.26 -36.1 14.09 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.859 -179.891 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.51 -33.32 71.21 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.1 -28.71 69.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.144 179.757 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -78.38 -41.86 32.0 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.907 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.4 105.61 9.56 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.913 179.806 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.18 14.14 16.9 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.897 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.08 -34.99 72.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.069 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.86 -34.53 65.53 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.823 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -72.28 -46.51 55.53 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.89 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -54.54 -31.64 56.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.875 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 10.5 mt . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.98 179.951 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 12.9 pt . . . . . 0 N--CA 1.457 -0.115 0 CA-C-O 120.84 0.352 . . . . 0.0 111.187 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.27 -48.27 68.21 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.83 179.854 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -63.81 -33.02 59.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.177 -179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.21 -37.18 86.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.922 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.63 -40.08 95.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.863 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.4 -41.57 85.21 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.159 -0.473 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 39.3 ttpt -66.56 -33.25 75.25 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.91 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -69.91 -32.57 70.95 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.115 179.788 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.43 -41.03 80.94 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.076 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.4 -34.01 73.31 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.887 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.77 -40.18 69.46 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.874 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.1 -31.49 72.38 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.876 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -67.46 -56.21 10.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 16.3 pt-20 -60.02 -26.27 65.97 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.862 -179.911 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -59.32 -31.78 69.47 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.862 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.41 -36.09 24.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.875 -179.865 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.5 tp -59.49 -46.23 89.41 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.915 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 30.3 tp60 -65.07 -39.6 93.47 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.906 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 4.0 m -55.57 -49.51 72.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.847 -179.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -67.67 -29.65 68.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.875 -179.901 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.63 -27.52 62.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.896 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -57.65 -26.75 62.07 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.884 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 27.6 t0 -76.23 -44.52 37.21 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.7 pt -103.33 43.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.336 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.8 p-10 -79.16 -35.79 41.42 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.886 179.798 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 51.0 p90 -56.17 -32.26 64.16 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.893 -179.919 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.79 -28.47 49.25 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.922 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -90.51 -26.81 19.57 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.858 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.16 -26.49 63.0 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.219 -0.446 . . . . 0.0 111.1 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -91.13 -29.29 17.36 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.943 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 mt -70.88 -36.62 72.86 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.913 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -53.68 -31.99 49.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.09 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.06 -53.65 46.5 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.871 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.9 mttt -88.01 92.71 9.24 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.872 179.83 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.35 -47.56 14.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.874 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.13 -49.95 74.33 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.106 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.6 -41.2 94.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.92 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 58.8 t30 -56.99 -45.95 82.62 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.878 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 8.4 mmt-85 -52.74 -49.3 65.72 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.328 -0.366 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.883 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.5 pp . . . . . 0 C--O 1.232 0.159 0 CA-C-O 120.812 0.339 . . . . 0.0 111.11 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.38 -27.15 66.86 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.877 179.883 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 22.0 t -75.57 -46.58 36.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.467 . . . . 0.0 111.141 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.92 -30.12 67.6 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.896 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 17.6 ttp180 -67.89 -42.75 80.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.886 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.41 -39.54 89.05 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.102 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.37 -46.84 84.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.897 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -57.81 -40.44 79.95 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.077 179.877 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.22 -47.09 87.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.082 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 10.7 tptp -61.28 -42.61 98.94 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.919 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -57.68 -46.07 84.76 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.86 179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -57.94 -31.46 66.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.863 -179.866 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.0 18.14 14.02 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.038 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 -113.13 -40.28 3.97 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.87 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -87.98 -34.14 18.16 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.872 -179.883 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -36.95 59.06 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.908 -179.92 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -62.99 -31.94 73.18 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -60.78 -32.23 71.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.885 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 28.1 t -64.18 -43.19 95.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 5.6 tt0 -77.42 -35.66 53.92 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.867 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -30.52 71.59 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.941 -179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 56.6 t0 -65.7 -36.23 83.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.828 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -74.9 -30.56 61.32 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.824 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 74.0 mt -81.88 -31.46 10.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.124 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -54.31 -36.25 63.52 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.866 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -56.4 -57.7 11.17 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.841 -179.834 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 3.4 tttt -57.58 -36.98 72.43 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.898 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -65.34 -29.01 69.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.875 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -53.08 -35.03 59.12 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.073 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.47 -31.63 62.14 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.893 -179.898 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 13.9 tp -74.47 -35.02 63.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.889 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -71.15 -25.93 62.77 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.096 179.835 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 5.4 tp -83.35 -28.97 28.61 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -128.94 95.53 4.11 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.876 179.827 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.0 mmt180 -100.06 -44.12 6.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.861 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -93.98 -35.73 12.49 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.124 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 19.6 mmt -58.47 -31.77 68.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.868 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -60.89 -30.98 70.49 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.909 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 61.8 mtt180 -63.52 -38.97 93.16 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.91 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 6.0 mt . . . . . 0 C--N 1.328 -0.341 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.9 -179.993 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 64.5 mt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.82 0.343 . . . . 0.0 111.095 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 20.7 m-20 -68.83 -26.97 65.44 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.88 179.86 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 28.2 t -59.79 -35.97 63.32 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.1 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 7.2 tp -53.11 -39.32 63.33 Favored 'General case' 0 C--N 1.327 -0.403 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.919 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.63 -34.53 78.49 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.873 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.5 -31.89 73.18 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.108 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -63.48 -43.99 95.69 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.897 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -62.03 -44.23 97.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.06 179.845 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -66.24 -26.26 67.28 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.134 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -41.26 96.26 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.859 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 6.8 tt0 -78.14 -26.44 47.83 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.893 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 7.0 ttm180 -60.51 -27.71 67.82 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.889 -179.912 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -57.9 -61.12 2.76 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.097 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.76 -28.19 68.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.882 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.32 -26.39 63.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.83 -179.856 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 10.3 ttp85 -66.4 -58.33 5.51 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.95 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 16.2 tp -60.68 -39.69 89.39 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.897 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -85.1 54.71 3.19 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.897 179.891 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -84.21 -64.3 1.19 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.872 -179.855 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.27 -33.06 40.12 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.864 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 25.8 mm100 -68.77 -37.47 79.36 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.919 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.4 t0 -102.23 34.08 2.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.826 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -54.11 -28.31 38.76 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.882 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.2 mp -96.1 56.11 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.352 0 CA-C-N 116.191 -0.458 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 3.2 p30 -98.46 -31.57 11.93 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.899 179.818 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 20.7 m-85 -67.0 -55.74 13.15 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.864 -179.829 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 -26.08 47.47 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.892 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.58 -27.35 37.46 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.915 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.46 -37.3 80.07 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.099 179.911 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 1.5 mp0 -61.54 -36.26 80.07 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.864 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -35.02 79.07 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.944 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -65.53 -29.53 70.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.152 -0.476 . . . . 0.0 111.1 179.741 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -82.56 -65.11 1.05 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.899 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.0 mttt -82.02 101.7 10.5 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.883 179.847 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -122.16 -43.57 2.32 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.858 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -70.38 -30.61 67.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.063 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . 0.425 ' CE ' HD11 ' A' ' 127' ' ' LEU . 0.1 OUTLIER -55.22 -33.08 62.79 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.889 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 77.6 m-20 -57.27 -47.61 81.01 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.903 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -52.42 -53.31 46.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.881 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . 0.425 HD11 ' CE ' ' A' ' 124' ' ' MET . 1.7 pp . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.922 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 90' ' ' VAL . 2.4 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.791 0.329 . . . . 0.0 111.125 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -63.67 -32.06 73.42 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.806 179.868 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 37.7 t -62.8 -37.73 79.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.14 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.98 -38.91 68.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.925 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -63.75 -51.67 63.85 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.851 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.27 -29.18 68.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.14 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -67.41 -36.5 81.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.901 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.31 -35.39 77.73 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.078 179.873 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.56 -28.92 69.97 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.266 -0.425 . . . . 0.0 111.128 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.6 tptt -73.38 -32.39 64.46 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -64.05 -37.49 87.62 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.898 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.19 -33.46 76.06 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.883 -179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.76 -33.63 75.57 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.089 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.4 mt-10 -59.58 -70.69 0.15 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.858 -179.914 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -53.0 -29.19 27.82 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.902 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 23.5 mmm-85 -62.99 -47.79 81.64 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.883 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.24 -50.58 66.85 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.93 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -88.79 52.15 2.35 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.929 179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -86.28 -27.33 24.45 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.828 -179.749 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.78 -43.47 94.36 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.909 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -77.26 -28.86 53.71 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.899 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.7 t70 -63.83 -34.35 77.73 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.836 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -55.04 -33.22 62.51 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.867 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . 0.585 HG22 ' HG2' ' A' ' 114' ' ' LYS . 2.8 mp -107.06 56.15 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.345 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.145 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.7 p30 -96.69 -27.5 14.75 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.808 179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -53.72 -33.38 55.43 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.894 -179.888 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . 0.585 ' HG2' HG22 ' A' ' 111' ' ' ILE . 0.0 OUTLIER -56.47 -32.13 64.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.88 179.942 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -57.05 -33.26 67.04 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.886 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.68 -27.77 61.4 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.108 179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -75.71 -27.97 58.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.849 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.3 mp -55.0 -30.13 58.82 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.917 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -74.93 -52.17 11.91 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.128 179.777 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.87 -48.4 67.13 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.935 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -93.12 110.65 22.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.9 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.2 ttm180 -113.39 -49.0 2.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.822 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -61.2 -27.3 68.33 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.279 -0.419 . . . . 0.0 111.116 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 28.0 ttp -59.23 -38.72 80.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.848 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -62.72 -39.39 93.9 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.884 -179.92 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.08 -56.72 16.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.916 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 1.2 mt . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.916 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pt . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.803 0.335 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.77 -41.95 99.47 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.796 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 63.6 t -63.65 -45.42 97.52 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.134 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.9 -35.97 79.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 2.0 ttm180 -70.23 -26.74 64.0 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.91 -41.53 86.95 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.098 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 16.1 tttm -69.34 -30.51 68.56 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.905 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.68 -34.03 71.54 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.113 179.823 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.96 -47.03 79.07 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.151 179.926 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 1.4 mttp -59.74 -49.25 78.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.906 179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.05 -32.34 70.82 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.886 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.2 -33.14 68.96 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.877 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.49 -41.5 60.62 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.077 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -56.12 -53.8 52.67 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.915 -179.938 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.9 mmt-85 -53.43 -42.63 67.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -55.98 -58.87 6.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.889 -179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.6 mp -55.16 -32.47 62.16 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.931 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -88.41 51.99 2.33 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.904 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -95.7 -39.29 9.96 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.876 -179.847 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.85 -38.82 73.23 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.959 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -32.34 72.58 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.927 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.4 t0 -99.31 40.78 1.19 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.872 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -60.99 -28.21 68.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.855 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp -87.62 56.15 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.147 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 34.9 t70 -98.18 -38.12 9.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.813 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 38.9 t80 -59.72 -51.65 68.87 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.846 -179.857 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 7.9 mttt -66.44 -28.18 68.4 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.928 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 8.2 tpp85 -72.42 -45.2 60.74 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.899 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.37 -31.1 71.71 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.072 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -57.32 -30.35 64.71 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.844 -179.867 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 1.2 tt -82.23 -44.63 16.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.943 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.59 -30.6 67.33 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.124 179.741 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.29 -31.73 54.63 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.88 171.52 9.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.912 179.84 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 18.3 tpt180 -132.6 -49.77 0.9 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.887 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -60.75 -31.53 70.85 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.131 179.915 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 6.2 tpt -69.43 -39.99 77.51 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.885 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -60.56 -32.32 71.4 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.91 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 28.1 mtm180 -74.52 -30.73 61.9 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.84 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 10.8 mt . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.906 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 50.8 mm . . . . . 0 N--CA 1.457 -0.091 0 CA-C-O 120.854 0.359 . . . . 0.0 111.15 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -62.02 -36.28 81.1 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.921 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.3 -33.34 53.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.123 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 2.3 tp -81.19 -34.44 32.3 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.903 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -55.91 -31.97 63.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -58.37 -45.14 88.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.198 -0.456 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 3.9 mtpp -68.13 -34.01 75.57 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.15 -32.63 64.46 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.101 179.818 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.51 -47.81 30.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.089 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.17 -29.63 69.91 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -70.78 -43.62 68.37 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.918 179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -41.21 97.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.86 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -68.13 -44.35 76.28 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.15 179.902 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -55.49 -34.89 65.0 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.92 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 -77.07 -29.03 54.84 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.895 -179.906 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.2 -48.08 83.23 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.86 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -62.86 -39.24 93.79 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.945 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 -66.46 -42.21 87.9 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.844 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 15.1 m -71.92 -31.0 65.94 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.885 -179.768 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 47.9 tt0 -59.43 -30.76 68.71 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.957 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -74.95 -30.24 61.17 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.97 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -101.77 29.91 4.67 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.908 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 40.6 t0 -80.12 -59.75 2.59 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.863 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . 0.496 HG23 ' HB2' ' A' ' 114' ' ' LYS . 16.8 mt -100.94 56.06 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.129 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 22.2 t70 -92.55 -28.6 16.66 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.942 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -93.33 -31.01 14.84 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.928 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . 0.496 ' HB2' HG23 ' A' ' 111' ' ' ILE . 3.4 mttp -69.25 -27.22 65.25 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.892 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -73.98 -47.92 33.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.851 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -68.23 -30.08 69.06 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.069 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mt-10 -63.44 -58.06 8.25 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.86 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 63.0 mt -59.13 -29.19 67.22 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.898 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -66.22 -64.46 0.85 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.138 179.771 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 mt -55.01 -41.42 71.27 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.894 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 13.0 mtmt -61.81 121.5 13.05 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.889 179.81 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 -119.08 -44.79 2.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.894 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -53.82 -41.35 67.25 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.134 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.15 -35.28 66.97 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.879 179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -66.94 -41.18 87.39 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.877 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -57.27 13.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.864 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 4.3 mt . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.918 -179.985 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 7.0 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.862 0.363 . . . . 0.0 111.175 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -64.33 -38.45 91.07 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.82 179.872 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.6 m -60.72 -34.06 57.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.137 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -60.17 -54.75 42.17 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.912 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -64.23 -30.5 71.55 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.885 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -70.92 -37.75 72.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.095 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.4 mttt -61.29 -38.8 88.09 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.898 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -65.4 -37.71 87.77 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.131 179.821 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -68.83 -28.68 66.95 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.062 179.926 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 13.9 tptp -65.96 -40.27 91.14 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.27 -26.4 61.08 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.863 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 39.2 ttt180 -67.11 -35.76 80.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.893 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.92 -42.74 99.9 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.106 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -53.09 -35.79 59.98 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.858 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 2.6 tmt_? -69.63 -45.48 68.4 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.889 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -36.66 83.49 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.865 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -54.8 -58.79 6.18 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.9 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -88.47 54.17 2.96 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.916 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 94.4 p -62.74 -49.29 75.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.89 -179.826 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 1.9 tp60 -86.37 -35.81 19.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.941 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.36 -44.37 91.61 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.922 -179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -96.35 34.34 1.63 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.87 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 5.0 t70 -72.18 -37.93 69.2 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.885 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 2.9 mp -86.83 56.1 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.099 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -86.73 -29.66 22.22 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.849 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -53.68 -57.26 11.45 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.88 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -59.8 -28.55 67.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.925 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.33 -43.49 94.46 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -67.11 -30.95 71.1 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.105 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.43 -26.72 66.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.898 -179.906 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -78.11 -41.32 35.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.901 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -57.35 -25.44 59.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.107 179.778 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -55.74 31.12 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.936 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.22 126.16 34.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 179.837 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.32 -26.59 21.03 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.886 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -61.84 -25.23 67.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.2 -0.454 . . . . 0.0 111.06 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 14.5 mmt -64.19 -36.97 85.81 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.845 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -57.06 -31.39 65.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.907 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 18.7 tpt180 -53.85 -55.42 26.8 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.915 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 35.5 tp . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.914 -179.963 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 4.1 mp . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.831 0.348 . . . . 0.0 111.106 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -66.59 -49.24 66.99 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.835 179.891 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 33.6 m -70.86 -33.21 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.263 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.1 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.09 -32.08 73.34 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.903 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 45.1 ttm-85 -66.14 -49.03 68.87 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.852 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.57 -30.06 70.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.167 -0.469 . . . . 0.0 111.113 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 17.4 tttt -72.78 -26.4 61.52 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.901 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.19 -46.48 61.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.083 179.848 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.32 -43.62 98.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.09 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 17.9 mmtt -59.5 -33.54 71.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 24.2 tt0 -64.88 -33.86 77.01 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.6 ttp180 -80.23 -26.92 38.85 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.827 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -65.3 -32.22 73.76 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.082 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -90.32 -29.74 17.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.884 -179.923 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 5.5 mtt180 -71.03 -32.33 69.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.818 -179.898 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -74.0 -26.42 60.44 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.881 -179.904 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.91 -41.27 62.35 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.944 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.3 pt20 -76.1 -32.17 59.08 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.931 179.878 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 1.6 m -56.89 -42.87 80.62 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.86 -179.762 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.83 -28.99 67.94 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.897 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.4 tp-100 -83.81 -38.83 20.75 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.918 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -58.75 -40.42 83.82 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.89 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -65.44 -52.88 50.02 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.859 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 16.8 mt -86.47 56.1 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.344 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.099 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.5 t0 -99.8 -26.51 14.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.864 179.861 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.63 -36.92 85.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.854 -179.855 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.97 -32.63 74.0 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.876 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -63.41 -28.47 70.01 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.88 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.73 -36.21 83.54 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.242 -0.435 . . . . 0.0 111.096 179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.2 mt-10 -62.49 -34.41 76.79 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 -179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.54 -28.19 68.35 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.929 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -82.32 -40.74 21.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.078 179.793 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.4 tp -57.4 -57.33 13.12 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.869 -179.927 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 11.0 mtmt -56.68 102.07 0.07 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.887 179.856 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -108.78 -36.6 6.1 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.908 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -52.59 -38.25 59.68 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.119 179.915 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.23 -39.99 73.4 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.901 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 55.0 m-20 -68.91 -31.67 70.76 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.905 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . 0.573 ' HB3' HD12 ' A' ' 127' ' ' LEU . 0.0 OUTLIER -58.34 -29.26 65.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.872 -179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . 0.573 HD12 ' HB3' ' A' ' 126' ' ' ARG . 5.1 mp . . . . . 0 C--N 1.328 -0.358 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.914 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.861 0.362 . . . . 0.0 111.133 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 37.9 m-20 -57.12 -32.54 66.43 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.902 179.852 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 26.8 m -70.93 -33.43 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.082 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -52.8 -45.82 67.36 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 97.8 mtt180 -59.05 -32.69 69.99 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.842 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -63.89 -51.24 65.42 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.113 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -65.27 -34.42 78.32 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.889 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.58 -36.02 82.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.101 179.821 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.33 -27.68 67.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.111 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.32 -47.16 58.34 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.906 179.944 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 18.1 tp10 -54.52 -39.14 67.34 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.876 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -63.41 -35.04 79.1 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.865 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -64.84 -54.34 32.54 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.154 179.921 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -54.48 -38.36 66.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.894 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.71 -56.92 15.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.892 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.8 mmm-85 -62.31 -28.84 70.02 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.895 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -92.54 15.13 14.88 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.991 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 16.9 tp60 -88.61 50.82 2.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.847 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 96.4 p -89.62 -32.09 17.25 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.833 -179.8 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -56.71 -30.32 63.35 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.921 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -67.26 -26.31 66.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.931 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -96.48 37.53 1.26 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.809 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.4 p-10 -65.44 -36.49 84.06 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.821 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 75.3 mt -55.34 -32.23 28.72 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.366 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.096 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 6.9 t0 -87.72 -27.85 22.13 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.892 179.844 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -68.29 -41.36 81.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.85 -179.913 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 6.9 ttmt -66.73 -28.06 68.12 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.909 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.1 ttm180 -63.06 -55.44 25.45 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.875 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -54.93 -42.92 72.87 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.092 179.907 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.37 -43.57 96.44 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.885 -179.907 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.06 -46.61 65.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.882 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -75.56 -27.48 58.64 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.097 179.814 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.71 -46.78 86.57 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.881 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 8.2 mmpt? -84.2 86.66 7.2 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.922 179.833 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -85.5 -39.92 16.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.235 -0.438 . . . . 0.0 110.917 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.56 -41.28 89.81 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.087 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 3.4 mtp -61.9 -46.72 88.15 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.911 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 28.0 t30 -57.94 -31.16 66.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.902 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.09 -55.9 24.33 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.867 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.954 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 47.1 mm . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.875 0.369 . . . . 0.0 111.124 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -58.2 -33.78 69.65 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.865 179.865 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 82.1 t -62.65 -42.26 95.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.114 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.6 mt -62.15 -39.4 92.48 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.905 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 ttp85 -67.32 -41.54 85.11 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.876 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -66.95 -49.87 64.11 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.085 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 18.6 mttp -59.61 -39.79 85.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.93 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -56.31 -45.59 80.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.215 -0.448 . . . . 0.0 111.159 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.45 -40.47 61.89 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.054 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.54 -45.75 88.25 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.897 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -67.32 -32.07 72.78 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.839 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -62.16 -38.97 91.07 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.853 -179.901 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -74.15 -30.29 62.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.128 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.44 -32.16 71.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.856 -179.9 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 7.3 mtm180 -81.54 -29.18 33.6 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.857 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.98 -33.64 76.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.848 -179.877 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.3 mp -68.75 -51.84 36.94 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.945 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -87.42 57.95 4.7 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.944 179.878 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 2.9 t -95.22 -58.24 2.2 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.845 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 36.6 tt0 -56.25 -42.28 77.12 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.928 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -59.22 -28.84 67.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.95 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -71.56 -32.97 68.69 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.862 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 38.7 t0 -71.25 -32.58 68.91 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.877 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 3.1 pt -101.3 45.0 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 31.2 t70 -89.03 -30.3 18.82 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.92 179.808 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -53.12 -57.85 9.02 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.868 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.66 -34.43 71.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.836 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 2.4 tpt180 -53.35 -34.54 57.93 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -81.18 -31.16 34.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.142 179.879 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -67.82 -26.35 66.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.867 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.8 mp -84.55 -31.84 24.17 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.944 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -68.47 -33.21 73.78 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.113 179.769 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.77 27.6 3.86 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.902 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.77 174.35 0.11 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.935 179.856 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 15.1 ptt180 -116.86 14.12 15.12 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.851 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -75.21 -39.29 60.22 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.103 179.886 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 18.7 mtm -75.48 -32.0 60.42 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.872 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.7 t-20 -65.48 -47.87 74.59 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.9 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 7.3 ttm-85 -53.8 -39.55 65.57 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.867 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.349 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.918 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 42.4 pt . . . . . 0 C--O 1.23 0.073 0 CA-C-O 120.828 0.346 . . . . 0.0 111.174 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 23.2 t0 -62.9 -51.86 65.33 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.866 179.861 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 27.2 m -58.98 -33.16 49.24 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.105 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 77.6 mt -67.16 -55.02 15.88 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.856 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.25 -29.72 70.02 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.887 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.46 -37.45 81.03 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.166 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.22 -27.81 63.75 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.914 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -71.2 -36.13 71.81 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.062 179.834 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -72.63 -47.85 44.35 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.121 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -52.18 -44.42 64.65 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 15.8 tp10 -64.05 -31.7 72.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.844 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.28 -49.79 62.94 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.827 -179.85 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -56.81 -32.34 65.62 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.089 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -62.24 -32.69 73.41 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.903 -179.906 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 6.9 ttm-85 -72.81 -53.56 11.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.924 -179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 16.2 mtt85 -57.15 -45.52 83.5 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.842 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.94 -32.37 69.53 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.858 -179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -74.21 -29.1 61.57 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.934 179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.7 -27.56 40.69 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.866 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.72 -60.5 3.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.915 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.54 -33.07 74.78 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.917 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -97.38 42.02 1.1 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.896 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 4.5 t70 -101.39 -41.75 6.54 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.86 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 1.1 pp -100.07 34.25 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.18 -0.463 . . . . 0.0 111.172 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 13.5 t70 -99.06 -43.88 6.51 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.834 179.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -79.0 -28.0 43.36 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 -179.854 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 23.6 mmtt -73.61 -27.08 61.1 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.891 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -77.67 -41.5 37.95 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.86 -33.22 71.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.138 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -70.31 -26.44 63.78 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.868 -179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.0 tp -73.82 -33.8 64.31 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.9 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -69.27 -36.97 77.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.09 179.833 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.4 tp -52.53 -56.33 15.96 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.951 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 17.9 ptpt -82.34 144.29 30.67 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.875 179.862 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 5.0 ptp85 -119.85 14.22 12.43 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.906 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -77.62 -47.86 18.27 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.097 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 1.1 ttt -57.33 -42.52 82.09 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.871 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 34.4 m120 -60.03 -47.49 85.63 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.863 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 11.9 ttt85 -63.31 -55.73 22.3 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.873 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.907 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . 0.656 HG22 ' H ' ' A' ' 90' ' ' VAL . 37.9 mm . . . . . 0 C--O 1.231 0.128 0 CA-C-O 120.807 0.336 . . . . 0.0 111.117 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -57.5 -32.96 67.53 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.853 179.861 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . 0.656 ' H ' HG22 ' A' ' 88' ' ' ILE . 21.9 t -58.98 -49.22 83.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.078 -179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.96 -45.57 85.14 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.961 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -54.58 -38.09 66.28 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.817 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -69.92 -35.18 74.37 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.075 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.78 -34.02 66.66 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.973 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -72.79 -41.44 64.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.119 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -61.09 -31.48 71.16 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.58 -47.6 66.36 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.883 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 63.8 tt0 -53.28 -39.12 63.7 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.883 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.12 -27.75 35.42 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.893 -179.895 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -58.69 -32.25 68.98 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.896 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 33.0 tt0 -79.75 -43.23 22.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.909 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 13.7 ttp180 -63.15 -30.42 71.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.879 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.24 -30.26 54.46 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.861 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 8.8 tp -69.3 -41.59 76.58 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.933 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 14.2 mt-30 -85.88 54.71 3.23 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.916 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.9 t -78.31 -36.46 46.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.803 -179.755 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -56.51 -35.71 68.33 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.84 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -55.63 -40.98 72.88 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.954 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 66.5 m-20 -98.44 40.64 1.17 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.858 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 14.5 p-10 -79.14 -39.63 33.04 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.837 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.2 pt -103.09 39.88 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 16.1 t70 -88.88 -46.83 8.62 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.906 179.855 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 37.0 m-85 -86.54 -29.17 22.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.875 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.0 -47.76 76.38 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.909 179.932 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.12 -26.37 64.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.867 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -61.05 -42.05 97.74 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.107 179.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -75.63 -32.48 60.25 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.889 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 2.9 mt -59.64 -33.03 70.99 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.922 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.04 -34.93 72.49 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.132 179.783 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.47 -61.68 1.69 Allowed 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.955 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.02 123.02 19.49 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.874 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 12.8 ptm180 -112.17 14.17 20.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.854 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -57.61 -54.55 45.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.086 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -58.31 -34.43 70.58 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.904 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 38.9 m-20 -70.19 -41.5 73.63 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.856 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -52.83 -48.3 67.08 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.838 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.879 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 17.9 pt . . . . . 0 C--O 1.23 0.075 0 CA-C-O 120.807 0.337 . . . . 0.0 111.121 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -57.48 -50.81 71.84 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.895 179.885 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 17.7 m -56.71 -38.05 55.99 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.085 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 3.8 tt -64.97 -28.51 69.57 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.962 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 9.1 mtt-85 -72.88 -48.26 38.94 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.931 179.87 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -57.23 -26.56 60.92 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.104 179.908 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.4 ttpp -67.09 -32.82 74.23 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.887 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -73.31 -34.25 65.61 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.069 179.863 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -64.4 -40.63 96.16 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.108 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.03 -35.4 80.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.885 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -72.59 -40.04 66.88 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.837 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 4.4 ttm180 -69.83 -33.18 71.97 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.889 -179.901 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -60.12 -52.25 66.14 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.088 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -52.82 -37.31 59.83 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.871 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -68.49 -46.32 69.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.853 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -58.57 -45.99 87.85 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.847 -179.856 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 1.2 tp -60.08 -41.26 92.08 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.875 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 69.8 mt-30 -83.16 56.44 3.51 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.898 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -67.83 -33.92 75.73 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.859 -179.83 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -61.55 -26.25 67.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.921 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -53.2 -29.06 29.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.869 -179.905 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 28.5 m-20 -94.34 41.33 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.83 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 7.5 p-10 -74.78 -36.1 62.54 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.931 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.8 tt -60.61 -27.62 40.87 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.133 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -67.97 -32.28 72.59 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.85 179.898 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 48.5 t80 -77.82 -47.25 19.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.911 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -56.61 -33.16 65.98 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -76.25 -36.0 58.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.943 179.921 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -64.38 -43.78 93.43 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.139 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 21.5 mt-10 -61.63 -28.94 69.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.879 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.7 tt -58.05 -47.94 81.59 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.945 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -73.51 -26.66 60.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.081 179.797 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.1 tp -101.21 37.99 1.66 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -107.21 120.9 43.37 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.897 179.843 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 3.5 mmt85 -108.19 14.1 25.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.89 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.64 -34.12 72.39 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.114 179.925 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -69.45 -31.51 69.86 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.905 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 3.0 t30 -68.33 -30.56 69.56 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.898 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -62.74 -26.44 68.7 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.839 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.328 -0.348 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.958 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . 0.44 HG22 ' H ' ' A' ' 91' ' ' LEU . 3.7 mp . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.817 0.341 . . . . 0.0 111.132 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 99.2 m-20 -70.49 -26.82 63.79 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.88 179.84 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 30.9 t -63.18 -39.46 85.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.061 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.44 ' H ' HG22 ' A' ' 88' ' ' ILE . 14.3 tp -75.97 -27.4 57.47 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.892 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.52 -32.26 66.86 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.848 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -65.47 -45.73 82.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.18 -36.25 79.34 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -63.75 -33.04 74.77 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.041 179.817 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -69.19 -33.99 74.21 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.096 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.1 mmmt -70.49 -40.72 73.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.953 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -68.74 -52.58 29.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.253 -0.431 . . . . 0.0 110.909 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.0 ttp180 -53.43 -35.04 60.02 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 -179.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -62.19 -50.86 70.14 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.117 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -65.01 -29.42 70.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.278 -0.419 . . . . 0.0 110.893 -179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 10.4 ttt-85 -67.82 -29.99 69.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.14 -29.47 16.48 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.904 -179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.77 -31.98 73.26 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.963 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -78.41 -32.73 48.87 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.929 179.849 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 3.0 p -58.2 -33.63 69.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.883 -179.785 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 19.9 tm0? -85.34 -28.17 25.39 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.881 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -62.01 -26.67 68.37 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.939 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 14.0 t0 -67.65 -40.99 84.52 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.905 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 17.9 t0 -59.23 -41.01 87.69 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.834 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 28.4 pt -104.45 42.2 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.166 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.4 p-10 -69.54 -30.07 67.8 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -53.12 -59.27 4.75 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.824 -179.847 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -36.81 84.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.893 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.01 -29.98 61.16 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.847 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -72.29 -43.1 64.71 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.103 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.51 -49.78 76.19 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.878 -179.927 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 7.6 tt -66.76 -31.46 72.11 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.921 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -59.53 -43.08 93.57 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.077 179.804 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.94 -42.83 89.54 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.917 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 3.4 ttmt -52.8 121.11 6.61 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.903 179.883 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -122.39 14.23 10.34 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.856 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -88.05 -31.69 19.15 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.123 179.865 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 21.1 ptm -54.75 -31.58 58.73 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.916 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -63.56 -51.08 66.96 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.887 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 55.5 mtt180 -60.96 -28.16 68.78 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.843 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 2.0 tp . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.94 -179.995 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 1.4 pp . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.834 0.349 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.2 m-20 -57.25 -53.17 61.17 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.877 179.829 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 47.2 t -54.73 -38.11 42.39 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.105 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.92 -54.26 44.36 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -56.82 -45.13 82.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.878 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -61.16 -43.94 98.09 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.185 -0.462 . . . . 0.0 111.093 179.924 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 11.2 mmtt -67.8 -36.58 80.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.902 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -66.63 -35.18 79.55 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.08 179.826 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -63.9 -37.21 86.57 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.072 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 5.7 ttpt -67.49 -44.82 77.59 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.925 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 74.3 tt0 -65.69 -41.53 92.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.892 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.33 -55.92 28.73 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.822 -179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.96 -34.8 66.04 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.117 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 31.4 tp10 -58.21 -45.86 86.9 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.825 -179.896 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 43.4 mtt180 -68.19 -31.12 70.44 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.871 -179.89 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.7 ttm-85 -58.86 -29.73 67.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.853 -179.904 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.89 -55.47 3.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.915 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 37.5 mt-30 -88.96 50.89 2.03 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.934 179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 12.2 t -77.08 -29.49 55.04 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.87 -179.801 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.0 pt20 -54.13 -30.82 50.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.896 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 13.7 mm-40 -71.65 -45.54 61.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.911 -179.931 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 39.3 m-20 -54.67 -30.97 56.97 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.851 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 7.4 t0 -56.02 -46.74 78.69 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.819 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.3 pt -108.89 44.05 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.153 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 61.2 t0 -72.08 -49.0 39.92 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.865 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 21.2 t80 -55.15 -29.75 58.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.003 0.43 . . . . 0.0 110.948 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.35 -45.73 89.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.498 . . . . 0.0 110.923 179.909 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.58 -35.81 81.11 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.878 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -69.33 -28.84 66.59 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.105 179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -39.26 79.27 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.878 -179.911 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.15 -31.3 65.84 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.156 -0.474 . . . . 0.0 110.906 -179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -76.07 -35.24 59.48 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.092 179.781 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 1.1 tp -56.01 -36.45 67.95 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.942 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 4.1 mtmt -138.08 124.05 20.15 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.93 179.782 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -94.0 14.12 20.74 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.871 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -94.65 -29.47 14.82 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.132 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 13.3 ttt -62.91 -34.99 78.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.849 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 40.7 t30 -60.78 -32.9 72.21 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.895 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -83.81 -26.44 29.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.857 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.365 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.903 -179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 2.1 pt . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.805 0.335 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 6.6 t0 -70.49 -50.02 42.33 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.841 179.86 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 34.8 m -68.84 -33.7 60.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.135 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.5 tp -62.34 -42.29 99.27 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.927 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -55.78 -55.2 35.17 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.85 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.94 -38.09 72.42 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.14 179.907 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -62.64 -44.22 96.83 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.924 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.12 68.55 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.235 -0.439 . . . . 0.0 111.103 179.785 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -60.42 -43.12 97.09 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.114 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 4.6 mptt -61.9 -45.01 95.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.882 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -57.91 -40.31 80.05 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.871 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 -61.88 -28.5 69.55 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.869 -179.897 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -66.18 -57.69 7.07 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.116 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.03 -39.41 85.8 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.869 -179.926 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.86 -36.9 81.11 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.888 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -52.15 -37.68 55.28 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.907 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 9.3 mt -83.4 -28.56 28.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.887 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 -72.2 -26.93 62.24 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.923 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -35.01 61.02 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.892 -179.847 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -54.11 -51.67 63.45 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.92 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -67.47 -27.95 67.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.88 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 55.0 m-20 -102.3 32.32 3.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.846 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 2.6 t0 -55.19 -63.55 1.12 Allowed 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.861 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 18.0 pt -98.85 33.52 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.144 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 39.6 t0 -95.87 -30.7 13.51 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.885 179.838 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -87.46 -37.47 16.95 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.89 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.42 -27.67 68.7 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.66 -29.59 17.65 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.859 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -62.65 -41.53 99.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.068 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 22.6 pt-20 -64.89 -35.68 81.93 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.879 -179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -55.47 -27.06 45.92 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.853 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -86.08 -47.36 9.61 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.76 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 7.6 mt -55.33 -65.94 0.5 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.957 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 5.5 pttt -134.06 148.59 51.06 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.98 179.8 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -111.71 14.1 21.15 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.905 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -59.57 -29.52 68.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.122 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 2.2 mpp? -68.27 -39.89 82.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.892 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -74.81 -37.23 62.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.975 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -50.94 71.79 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.885 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.327 -0.372 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.924 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 30.3 mm . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.858 0.361 . . . . 0.0 111.107 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -57.49 -52.33 65.83 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 179.895 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.9 m -61.56 -33.84 59.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.103 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -66.36 -46.29 77.24 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.957 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 7.5 ttt85 -69.39 -30.65 68.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.882 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -56.23 -41.6 75.95 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.1 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 19.5 mtmt -68.99 -33.59 73.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.901 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -64.83 -32.77 74.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.136 179.787 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -70.16 -30.48 67.63 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.093 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -37.44 75.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.896 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 3.1 tm-20 -79.65 -39.85 30.5 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.879 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.41 -40.18 93.07 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.877 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -55.62 -60.67 3.11 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.124 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -56.5 -35.48 68.06 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.87 -179.92 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -66.24 -37.86 86.52 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.87 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 2.2 mtt-85 -56.82 -38.01 72.0 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 5.4 tp -68.01 -41.45 82.19 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.949 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -54.84 -43.16 72.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.909 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 58.1 m -56.11 -33.93 65.57 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.793 -179.793 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -73.01 -37.13 67.05 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.883 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -63.5 -59.05 5.15 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.881 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 67.1 m-20 -95.2 38.58 1.13 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.847 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -64.26 -32.87 74.63 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.869 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 5.9 tt -64.73 -26.13 39.46 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.165 -0.471 . . . . 0.0 111.163 179.948 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -64.4 -29.06 70.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.904 179.815 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -80.13 -46.97 15.5 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.848 -179.884 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.05 -38.32 90.65 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.874 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -61.07 -28.73 69.29 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.86 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -73.58 -27.53 61.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -84.06 -39.64 19.33 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.847 -179.922 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . 0.427 HD21 ' HE1' ' A' ' 124' ' ' MET . 0.3 OUTLIER -55.13 -42.92 73.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.962 -179.968 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -56.24 -36.01 68.02 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.094 179.744 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 8.2 tp -98.49 45.19 1.01 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.924 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 6.3 mttm -157.69 140.82 15.22 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.927 179.842 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -127.33 14.14 7.16 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.81 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -56.13 -30.67 62.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.116 179.926 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . 0.427 ' HE1' HD21 ' A' ' 118' ' ' LEU . 29.2 mtm -64.76 -30.17 71.17 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.87 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -57.85 -44.05 86.29 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.855 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 1.4 tpm_? -73.64 -30.0 62.68 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.828 -179.883 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.328 -0.344 0 CA-C-N 116.141 -0.482 . . . . 0.0 110.944 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 43.1 mt . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.819 0.342 . . . . 0.0 111.078 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -70.36 -29.56 66.26 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.876 179.867 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 35.8 m -55.65 -33.96 34.72 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.109 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 5.6 tp -57.64 -36.68 72.17 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.89 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 53.3 mmm-85 -54.17 -40.97 68.0 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.457 . . . . 0.0 110.913 179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.84 -27.28 67.96 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.117 179.922 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 2.4 tptt -66.88 -33.83 76.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.207 -0.452 . . . . 0.0 110.89 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -70.75 -37.18 73.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.099 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -74.84 -35.48 62.39 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.076 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.0 -27.75 62.94 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.91 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -73.42 -34.57 65.54 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.91 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 3.4 ttm180 -63.89 -32.53 74.08 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.849 -179.911 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -80.11 -32.73 39.07 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.11 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . . . . . . . . . 3.3 tm-20 -66.85 -44.97 79.63 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.928 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.19 -27.27 59.56 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.865 -179.907 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -72.53 -26.72 61.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.887 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -69.47 -48.8 59.61 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.914 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.8 mt-30 -87.39 58.96 5.25 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.902 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -56.01 -34.31 65.69 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.877 -179.848 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 18.6 mp0 -56.77 -31.46 64.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.912 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -77.08 -34.75 56.97 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.895 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.9 t70 -62.72 -39.37 93.85 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.861 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.2 -28.62 66.82 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.808 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 46.5 mm -86.28 -34.94 8.45 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.163 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -58.61 -31.53 68.16 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.833 179.878 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -58.1 -44.78 87.83 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.91 -179.93 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -61.45 -34.33 75.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.91 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.35 -42.31 81.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.884 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -71.07 -38.17 72.48 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.149 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.58 -30.72 70.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 -179.927 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -80.06 -42.47 23.65 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.927 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -58.82 -31.92 68.9 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.168 179.757 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.46 -59.31 4.58 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.897 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -125.45 136.35 53.29 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.244 -0.434 . . . . 0.0 110.843 179.817 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 5.2 ptp85 -120.0 14.14 12.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.859 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -56.81 -26.97 59.16 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.093 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 62.1 mtp -63.25 -34.26 77.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.869 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -71.85 -39.15 69.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.882 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.2 -30.02 69.85 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.888 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.328 -0.335 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.882 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' ILE . . . . . . . . . . . . . 75.0 mt . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.816 0.341 . . . . 0.0 111.136 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -66.48 -29.33 69.42 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.856 179.873 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' VAL . . . . . . . . . . . . . 55.1 t -65.02 -33.66 65.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.166 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 4.8 mp -68.15 -36.23 79.33 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.893 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' ARG . . . . . . . . . . . . . 22.1 ttt85 -63.61 -55.8 20.85 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.885 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -60.63 -33.54 72.94 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.076 179.91 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.74 -42.12 78.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.93 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' ALA . . . . . . . . . . . . . . . -68.35 -37.26 80.32 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.11 179.811 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' ALA . . . . . . . . . . . . . . . -67.49 -41.38 84.61 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.077 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 21.0 tttm -61.6 -40.91 96.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.925 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -64.28 -41.71 96.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.869 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.04 -28.39 69.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.82 -179.903 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -72.89 -34.93 66.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.067 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' GLU . . . . . 0.624 ' HA ' HD12 ' A' ' 104' ' ' LEU . 26.4 tt0 -74.61 -41.57 60.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.903 -179.936 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -54.18 -36.03 62.97 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.928 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -70.95 -28.02 64.18 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.868 -179.885 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.624 HD12 ' HA ' ' A' ' 101' ' ' GLU . 29.9 mt -73.89 -43.71 57.61 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.9 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' GLN . . . . . . . . . . . . . 4.7 tm0? -64.09 -33.29 75.42 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.932 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' SER . . . . . . . . . . . . . 21.7 t -59.61 -40.67 88.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.857 -179.807 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . . . . . . . . . 29.2 tt0 -62.05 -30.3 70.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.894 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -64.53 -47.54 78.45 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.887 -179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -100.91 41.17 1.2 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.884 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 110' ' ' ASP . . . . . . . . . . . . . 21.7 t70 -101.31 -28.35 12.67 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.827 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 111' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -61.8 -32.63 54.56 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.1 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 112' ' ' ASP . . . . . . . . . . . . . 8.4 m-20 -73.31 -47.39 43.04 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.88 179.876 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 113' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -63.04 -29.95 71.22 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.883 -179.902 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 114' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -65.39 -41.49 93.65 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.899 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 115' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.5 -36.07 52.93 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 116' ' ' ALA . . . . . . . . . . . . . . . -58.09 -37.11 73.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 0.0 111.12 179.898 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 117' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -70.8 -29.78 66.05 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.931 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 118' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -57.94 -29.9 65.53 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.911 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 119' ' ' ALA . . . . . . . . . . . . . . . -81.57 -28.02 34.04 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.127 179.752 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 120' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.52 -46.6 53.84 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 121' ' ' LYS . . . . . . . . . . . . . 16.3 pttt -140.58 138.48 34.48 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.905 179.83 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 122' ' ' ARG . . . . . . . . . . . . . 1.2 tpp180 -115.07 14.18 17.03 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.873 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 123' ' ' ALA . . . . . . . . . . . . . . . -81.5 -30.89 33.09 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.156 -0.474 . . . . 0.0 111.153 179.9 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 124' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -53.52 -49.84 66.72 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.836 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 125' ' ' ASN . . . . . . . . . . . . . 24.2 m-80 -59.66 -30.08 68.49 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.869 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 126' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.5 -35.35 80.18 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.867 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 127' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.945 179.988 . . . . . . . . 1 1 . 1 stop_ save_