data_1vdb_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 1vdb _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 ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.766 0.317 . . . . 0.0 110.947 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -28.44 66.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.078 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.19 -35.94 74.29 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.902 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.91 -41.61 77.99 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.146 -179.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.28 -24.81 60.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.209 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.73 -49.01 67.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.991 -179.828 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.9 mp -66.32 -31.11 71.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.918 -179.907 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.8 -28.5 26.1 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmp? -76.35 -42.06 46.14 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.915 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttt -69.54 -38.56 77.55 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.919 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.0 t -74.49 -31.4 62.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.936 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.52 -30.88 61.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.149 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 58.0 t80 -73.26 -35.19 66.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.912 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.15 -36.51 58.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.187 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.18 93.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.163 -0.472 . . . . 0.0 111.169 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 43.0 tp60 -76.04 -31.38 58.81 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.4 tpt180 -81.87 -31.54 31.49 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.847 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 8.0 mt . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.879 179.96 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 . . . . . 0 C--O 1.231 0.12 0 CA-C-O 120.828 0.347 . . . . 0.0 110.867 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 10.6 mm-40 -62.62 -44.93 95.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.864 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mmt180 -68.88 -32.33 71.9 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.846 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -73.34 -31.02 63.72 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.037 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.88 -35.48 74.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.069 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.8 ttt180 -59.45 -26.72 65.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.0 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.9 mp -87.25 -29.09 21.93 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.956 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.67 -29.3 24.1 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.807 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -50.03 14.45 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.704 179.912 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 3.0 mtp -62.43 -42.23 99.29 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.688 179.787 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.5 t -64.89 -30.92 71.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.898 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.63 -32.79 60.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.081 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 61.5 t80 -74.36 -35.2 63.55 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.877 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.0 -31.37 31.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.069 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.08 -43.32 99.08 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.049 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -75.79 -33.02 60.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.819 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -40.27 94.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.869 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.0 tp . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.962 179.991 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.868 0.366 . . . . 0.0 110.92 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -61.61 -41.94 98.18 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.981 179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -33.86 76.86 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.91 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.39 -31.69 72.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.201 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.8 -29.88 70.43 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.089 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.64 -52.71 7.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.997 -179.852 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.5 pp -63.35 -23.61 67.49 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.119 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.55 -30.25 29.82 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.009 0.433 . . . . 0.0 110.801 179.879 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 tttt -72.84 -36.79 67.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.693 179.845 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 11.6 mtt -68.76 -44.38 73.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.865 179.878 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 7.6 t -65.58 -31.38 72.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.85 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.39 -30.53 47.89 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.032 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 54.9 t80 -79.03 -30.93 44.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.908 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.6 -31.13 29.06 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.088 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.99 -42.58 80.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.074 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -74.26 -33.22 63.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.846 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 13.5 mtp180 -64.83 -49.43 70.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.863 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.084 0 CA-C-O 120.817 0.341 . . . . 0.0 110.966 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -63.18 -45.95 89.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.9 -179.854 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.82 -39.47 83.91 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.877 179.91 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.14 -30.42 62.27 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.147 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.12 -26.41 64.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 111.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -64.92 -48.24 74.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.321 -0.4 . . . . 0.0 110.955 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.2 mp -71.97 -28.23 63.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.93 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.65 -29.63 29.89 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.26 -44.84 71.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.839 179.883 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -67.33 -39.31 85.81 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.801 179.863 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.75 -30.92 68.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.908 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.99 -47.17 66.22 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.168 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -65.8 -31.77 72.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.935 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -79.94 -41.01 26.89 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.138 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.27 -30.77 71.27 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 111.184 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 52.1 tt0 -81.33 -33.34 32.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.95 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 32.1 ttt180 -77.58 -31.25 52.95 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.967 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.927 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.785 0.326 . . . . 0.0 110.881 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.52 -41.37 84.48 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.906 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -40.68 80.0 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.872 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.99 -30.54 65.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.048 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.87 -27.86 65.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.05 179.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.96 -49.25 20.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.961 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.1 pp -66.66 -24.87 66.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.288 -0.414 . . . . 0.0 111.01 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.36 -30.0 24.0 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.977 179.894 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -77.94 -44.42 26.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.731 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.83 -36.64 80.71 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.776 179.902 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.5 t -69.55 -31.36 69.52 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.887 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.6 -44.51 74.16 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.049 179.901 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -65.83 -32.15 73.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.857 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.09 -38.85 75.79 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.132 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -68.28 -32.22 72.21 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.055 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 32.6 mt-30 -78.41 -32.53 48.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -61.82 -40.61 95.88 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.886 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.887 179.95 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.805 0.336 . . . . 0.0 110.926 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -65.63 -48.81 70.93 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.57 -34.28 77.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.881 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.69 -29.9 69.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.103 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.2 -29.03 69.57 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.269 -179.867 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.79 -44.46 89.9 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.059 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.2 mp -76.69 -28.86 56.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.257 -0.429 . . . . 0.0 111.005 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.02 -25.1 30.2 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.92 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 ttmm -86.81 -49.09 7.67 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.508 . . . . 0.0 110.966 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.2 ttm -66.92 -31.68 72.42 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.894 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.1 t -78.64 -37.4 42.13 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.924 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.43 -47.25 76.86 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.951 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -66.58 -37.76 85.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.84 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.8 -31.09 64.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.91 -39.97 93.86 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.989 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 mt-30 -85.63 -31.91 22.32 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.912 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 12.2 ttt-85 -66.08 -49.23 68.33 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.871 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.937 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 . . . . . 0 C--O 1.232 0.16 0 CA-C-O 120.806 0.336 . . . . 0.0 110.849 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -61.02 -41.44 96.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.867 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -38.97 92.98 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.863 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.38 -40.1 67.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.04 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.87 -29.15 68.2 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.075 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.12 -45.26 27.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.905 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.71 -24.85 63.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.042 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -86.55 -30.52 21.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.983 179.857 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -80.28 -40.28 27.2 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.796 179.87 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.43 -42.03 79.51 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.821 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 14.0 t -70.57 -33.69 71.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.825 179.911 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.12 -40.86 71.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.039 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 18.4 t80 -67.21 -31.48 71.89 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.785 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.09 -38.37 78.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.031 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.2 -42.1 97.99 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.978 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -69.31 -31.09 69.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.844 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -34.64 72.38 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.848 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.861 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.849 0.357 . . . . 0.0 110.874 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 -63.71 -31.76 73.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.878 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 6.6 ttp180 -69.93 -40.39 75.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.918 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.98 -30.83 71.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.082 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -25.62 68.06 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.295 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.46 -47.53 75.81 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.5 mp -71.06 -28.41 64.35 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.303 -0.408 . . . . 0.0 111.025 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.03 24.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.94 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.96 -44.85 17.57 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.911 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.9 -33.69 74.18 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.834 179.905 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.3 t -72.73 -32.21 65.53 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.875 179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.18 -40.45 78.1 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.04 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 63.4 t80 -68.09 -31.58 71.31 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.865 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.3 -39.97 71.14 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 111.091 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -47.07 77.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.107 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.34 -31.14 69.38 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.904 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -41.7 97.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.919 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.846 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.232 0.156 0 CA-C-O 120.813 0.34 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -66.75 -49.59 65.47 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.859 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.8 mtt180 -64.45 -30.61 71.65 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.891 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -70.02 -31.87 69.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.163 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.6 -30.19 71.16 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.141 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.8 mmt180 -63.7 -28.88 70.2 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.8 mp -82.18 -32.61 29.84 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.829 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.32 -29.49 31.04 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.78 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.6 -40.86 69.56 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.794 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttm -67.04 -42.13 85.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.697 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.9 t -64.22 -31.12 72.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.904 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.61 -30.72 64.59 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.109 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -69.3 -35.07 75.61 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.97 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.73 -30.89 63.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.105 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.3 -35.58 63.69 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.116 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.1 mm100 -79.79 -32.17 40.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.906 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.53 -44.0 75.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.91 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 19.6 tt0 . . . . . 0 C--O 1.232 0.145 0 CA-C-O 120.853 0.359 . . . . 0.0 110.915 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -33.24 75.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.881 -179.928 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtm180 -67.46 -38.27 84.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.844 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.42 -28.16 67.67 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.14 179.922 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.68 -27.77 66.27 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.005 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -70.83 -50.57 34.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.956 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.9 pp -70.88 -26.24 63.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.32 -0.4 . . . . 0.0 111.057 -179.868 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.9 -30.84 26.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.896 0.379 . . . . 0.0 110.853 179.857 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.8 ttmp? -73.53 -40.15 64.23 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.762 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 20.0 tpp -66.49 -44.82 81.57 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.759 179.861 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 8.8 t -64.23 -31.01 72.04 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.874 179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.33 -43.49 70.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.156 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.7 t80 -65.29 -31.65 72.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.865 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.93 -44.8 17.7 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.71 -31.66 71.83 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.088 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -32.59 43.62 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.27 -32.04 33.44 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.819 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.896 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.758 0.313 . . . . 0.0 110.935 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -62.51 -37.79 87.42 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.854 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.5 ttp85 -72.52 -33.03 66.6 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.947 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.46 -30.66 61.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.06 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -30.62 69.11 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.123 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -65.19 -31.12 72.14 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.883 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mp -84.29 -32.01 24.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.883 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.19 -30.06 28.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.806 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -73.05 -39.02 66.27 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.782 179.889 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.4 mtm -66.98 -46.78 73.55 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.696 179.87 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.4 t -66.55 -32.85 74.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.62 -30.69 63.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.189 -0.459 . . . . 0.0 111.097 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 56.5 t80 -71.59 -31.47 66.98 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.909 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.68 -39.19 67.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.126 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.07 -41.46 98.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.7 tt0 -76.81 -31.44 56.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.832 -179.913 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -40.99 96.1 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.838 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.111 0 CA-C-O 120.82 0.343 . . . . 0.0 110.903 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 32.0 mm-40 -62.91 -44.24 96.63 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.9 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.64 -30.73 69.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.913 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.0 -34.61 64.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.246 -0.433 . . . . 0.0 111.046 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.32 -26.44 68.48 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.171 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -65.57 -36.21 83.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.123 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.6 mp -81.08 -31.69 34.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.909 -179.834 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.22 -26.69 28.51 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.994 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.98 -38.11 21.38 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -32.4 65.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.906 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 12.5 t -76.61 -33.9 58.39 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.992 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.23 -30.61 65.06 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -74.75 -39.78 61.63 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.65 -31.27 61.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.166 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.97 -33.84 68.48 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.15 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -88.33 -28.98 20.66 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.932 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 20.3 tpt180 -57.97 -54.87 42.07 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.076 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.959 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.818 0.342 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 11.9 pt-20 -60.25 -30.16 69.25 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -31.48 39.52 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.84 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -82.4 -27.35 32.09 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.123 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.47 -28.78 70.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.185 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 8.3 mtp85 -70.72 -55.91 7.58 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.87 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -66.17 -25.18 66.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.098 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.29 -30.19 23.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.988 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 ttpt -77.19 -40.94 43.44 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.757 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 4.3 tpt -67.82 -41.65 82.74 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.822 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.3 m -67.44 -30.65 70.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.877 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.9 -46.18 65.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.141 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 57.0 t80 -64.98 -30.6 71.6 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.979 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -30.39 49.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.067 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.31 67.11 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.171 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -66.72 -34.09 77.08 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.916 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.56 -30.53 64.51 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.974 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.796 0.332 . . . . 0.0 110.957 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -64.12 -46.59 83.51 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.953 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 45.0 ttt85 -70.44 -31.46 68.64 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -81.18 -29.63 34.56 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.275 -0.42 . . . . 0.0 111.14 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.55 -30.3 70.56 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.095 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.3 mtt-85 -69.63 -53.6 17.93 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.876 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.94 -19.05 63.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.263 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.69 24.24 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.889 0.376 . . . . 0.0 110.731 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttm -81.88 -31.16 31.63 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.672 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.88 -38.08 62.0 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.82 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.2 t -72.79 -32.42 65.56 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.01 -33.15 67.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.139 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -71.43 -35.82 71.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.886 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.95 -39.95 63.4 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.157 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -72.0 -39.21 69.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.207 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.6 mt-30 -65.42 -32.53 74.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.939 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.02 -33.81 24.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.863 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.968 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.848 0.356 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -64.11 -46.64 83.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.932 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 19.3 ttt180 -65.29 -32.74 74.55 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.42 -34.18 74.07 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.111 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.78 -25.05 64.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.125 -0.489 . . . . 0.0 111.188 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.5 ttp180 -64.59 -46.86 80.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.435 -0.348 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.6 mp -64.47 -34.46 78.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.975 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.4 -29.95 30.51 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.876 179.812 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.71 -37.89 70.58 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.78 179.833 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 23.4 tpp -68.95 -43.71 74.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.806 179.871 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.02 -31.34 71.82 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.851 179.905 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.51 -39.85 70.54 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 28.6 t80 -66.99 -34.08 76.98 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.9 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.7 -30.62 26.62 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.04 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.51 -30.62 59.88 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.081 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 tp60 -81.01 -31.52 34.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.91 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.894 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.924 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.485 1.321 0 CA-C-O 120.799 0.333 . . . . 0.0 111.247 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 34.0 p -127.97 -172.38 2.67 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.917 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 67.5 m -83.68 -28.7 28.15 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.971 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -58.33 -34.51 70.7 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.947 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -28.44 66.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.078 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.19 -35.94 74.29 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.902 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.91 -41.61 77.99 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.146 -179.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.28 -24.81 60.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.209 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.73 -49.01 67.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.991 -179.828 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.9 mp -66.32 -31.11 71.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.918 -179.907 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.8 -28.5 26.1 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmp? -76.35 -42.06 46.14 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.915 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttt -69.54 -38.56 77.55 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.919 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.0 t -74.49 -31.4 62.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.936 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.52 -30.88 61.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.149 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 58.0 t80 -73.26 -35.19 66.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.912 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.15 -36.51 58.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.187 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.18 93.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.163 -0.472 . . . . 0.0 111.169 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 43.0 tp60 -76.04 -31.38 58.81 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.4 tpt180 -81.87 -31.54 31.49 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.847 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 8.0 mt -63.44 -45.06 92.62 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.879 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.03 138.98 57.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.143 -0.481 . . . . 0.0 111.132 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 . . . . . 0 C--O 1.248 1.016 0 CA-C-O 118.271 -0.871 . . . . 0.0 110.873 179.977 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.339 0 CA-C-O 120.801 0.334 . . . . 0.0 111.221 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -100.93 160.77 14.09 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.95 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.5 m -82.53 -32.99 28.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.97 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -69.62 -48.91 58.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.867 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 10.6 mm-40 -62.62 -44.93 95.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.864 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mmt180 -68.88 -32.33 71.9 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.846 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -73.34 -31.02 63.72 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.037 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.88 -35.48 74.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.069 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.8 ttt180 -59.45 -26.72 65.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.0 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.9 mp -87.25 -29.09 21.93 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.956 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.67 -29.3 24.1 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.807 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -50.03 14.45 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.704 179.912 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 3.0 mtp -62.43 -42.23 99.29 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.688 179.787 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.5 t -64.89 -30.92 71.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.898 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.63 -32.79 60.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.081 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 61.5 t80 -74.36 -35.2 63.55 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.877 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.0 -31.37 31.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.069 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.08 -43.32 99.08 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.049 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -75.79 -33.02 60.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.819 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -40.27 94.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.869 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.0 tp -86.94 -47.98 8.52 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.962 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -110.81 108.49 18.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.079 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 . . . . . 0 C--O 1.25 1.084 0 CA-C-O 118.211 -0.899 . . . . 0.0 110.905 -179.936 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.843 0.354 . . . . 0.0 111.154 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 73.8 p -129.69 166.8 19.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.854 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.3 m -67.39 -31.19 71.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.921 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -60.19 -40.23 89.3 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -61.61 -41.94 98.18 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.981 179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -33.86 76.86 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.91 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.39 -31.69 72.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.201 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.8 -29.88 70.43 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.089 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.64 -52.71 7.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.997 -179.852 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.5 pp -63.35 -23.61 67.49 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.119 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.55 -30.25 29.82 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.009 0.433 . . . . 0.0 110.801 179.879 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 tttt -72.84 -36.79 67.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.693 179.845 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 11.6 mtt -68.76 -44.38 73.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.865 179.878 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 7.6 t -65.58 -31.38 72.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.85 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.39 -30.53 47.89 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.032 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 54.9 t80 -79.03 -30.93 44.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.908 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.6 -31.13 29.06 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.088 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.99 -42.58 80.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.074 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -74.26 -33.22 63.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.846 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 13.5 mtp180 -64.83 -49.43 70.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.863 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.09 -30.74 69.44 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.79 123.37 16.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.274 -0.421 . . . . 0.0 111.085 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.6 m120 . . . . . 0 C--O 1.249 1.065 0 CA-C-O 118.197 -0.906 . . . . 0.0 110.849 179.991 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 120.878 0.37 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 41.3 p -94.96 158.56 15.42 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.919 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.44 -31.51 72.31 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.869 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.14 -26.99 68.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.966 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -63.18 -45.95 89.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.9 -179.854 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.82 -39.47 83.91 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.877 179.91 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.14 -30.42 62.27 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.147 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.12 -26.41 64.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 111.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -64.92 -48.24 74.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.321 -0.4 . . . . 0.0 110.955 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.2 mp -71.97 -28.23 63.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.93 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.65 -29.63 29.89 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.26 -44.84 71.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.839 179.883 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -67.33 -39.31 85.81 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.801 179.863 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.75 -30.92 68.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.908 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.99 -47.17 66.22 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.168 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -65.8 -31.77 72.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.935 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -79.94 -41.01 26.89 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.138 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.27 -30.77 71.27 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 111.184 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 52.1 tt0 -81.33 -33.34 32.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.95 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 32.1 ttt180 -77.58 -31.25 52.95 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.967 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -78.9 -31.1 45.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.927 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.65 165.52 3.81 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.046 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.8 t30 . . . . . 0 C--O 1.248 1.009 0 CA-C-O 118.274 -0.869 . . . . 0.0 110.917 179.919 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 tp10 . . . . . 0 N--CA 1.487 1.39 0 CA-C-O 120.807 0.337 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.4 t -158.24 176.38 12.55 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 83.0 p -82.55 -32.85 28.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.913 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -33.16 71.76 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.881 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.52 -41.37 84.48 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.906 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -40.68 80.0 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.872 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -71.99 -30.54 65.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.048 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.87 -27.86 65.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.05 179.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.96 -49.25 20.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.961 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.1 pp -66.66 -24.87 66.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.288 -0.414 . . . . 0.0 111.01 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.36 -30.0 24.0 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.977 179.894 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -77.94 -44.42 26.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.731 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.83 -36.64 80.71 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.776 179.902 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.5 t -69.55 -31.36 69.52 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.887 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.6 -44.51 74.16 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.049 179.901 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -65.83 -32.15 73.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.857 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.09 -38.85 75.79 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.132 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -68.28 -32.22 72.21 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.055 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 32.6 mt-30 -78.41 -32.53 48.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -61.82 -40.61 95.88 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.886 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -81.65 -31.65 32.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.887 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.47 -78.42 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.088 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 13.2 m-20 . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.277 -0.868 . . . . 0.0 110.901 179.941 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.79 0.328 . . . . 0.0 111.16 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 40.1 p -107.53 -176.21 3.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.84 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -80.18 -31.06 38.83 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.875 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -60.14 -36.89 78.53 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.926 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -65.63 -48.81 70.93 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.57 -34.28 77.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.881 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.69 -29.9 69.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.103 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.2 -29.03 69.57 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.269 -179.867 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.79 -44.46 89.9 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.059 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.2 mp -76.69 -28.86 56.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.257 -0.429 . . . . 0.0 111.005 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.02 -25.1 30.2 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.92 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 ttmm -86.81 -49.09 7.67 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.508 . . . . 0.0 110.966 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.2 ttm -66.92 -31.68 72.42 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.894 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.1 t -78.64 -37.4 42.13 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.924 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.43 -47.25 76.86 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.951 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -66.58 -37.76 85.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.84 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.8 -31.09 64.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.91 -39.97 93.86 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.989 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 mt-30 -85.63 -31.91 22.32 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.912 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 12.2 ttt-85 -66.08 -49.23 68.33 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.871 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.55 -63.52 1.39 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.937 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -82.03 90.03 6.47 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.13 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 . . . . . 0 C--O 1.248 1.02 0 CA-C-O 118.232 -0.889 . . . . 0.0 110.877 179.944 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 . . . . . 0 N--CA 1.486 1.331 0 CA-C-O 120.813 0.339 . . . . 0.0 111.242 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -103.25 179.96 4.12 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.908 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.8 m -74.43 -40.33 62.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -60.01 -31.32 69.83 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.849 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -61.02 -41.44 96.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.867 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -38.97 92.98 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.863 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.38 -40.1 67.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.04 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.87 -29.15 68.2 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.075 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.12 -45.26 27.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.905 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.71 -24.85 63.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.042 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -86.55 -30.52 21.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.983 179.857 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -80.28 -40.28 27.2 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.796 179.87 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.43 -42.03 79.51 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.821 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 14.0 t -70.57 -33.69 71.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.825 179.911 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.12 -40.86 71.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.039 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 18.4 t80 -67.21 -31.48 71.89 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.785 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.09 -38.37 78.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.031 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.2 -42.1 97.99 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.978 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -69.31 -31.09 69.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.844 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -34.64 72.38 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.848 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.92 -37.96 80.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.861 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.66 -31.1 71.56 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.056 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.25 1.093 0 CA-C-O 118.153 -0.927 . . . . 0.0 110.845 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 . . . . . 0 N--CA 1.487 1.38 0 CA-C-O 120.802 0.334 . . . . 0.0 111.209 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.1 p -102.97 179.35 4.3 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.904 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 m -78.46 -42.32 30.22 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.847 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.8 -41.61 97.97 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.874 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 -63.71 -31.76 73.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.878 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 6.6 ttp180 -69.93 -40.39 75.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.918 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.98 -30.83 71.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.082 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -25.62 68.06 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.295 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.46 -47.53 75.81 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.5 mp -71.06 -28.41 64.35 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.303 -0.408 . . . . 0.0 111.025 -179.908 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.03 24.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.94 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.96 -44.85 17.57 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.911 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.9 -33.69 74.18 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.834 179.905 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.3 t -72.73 -32.21 65.53 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.875 179.913 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.18 -40.45 78.1 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.04 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 63.4 t80 -68.09 -31.58 71.31 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.865 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.3 -39.97 71.14 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 111.091 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -47.07 77.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.107 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.34 -31.14 69.38 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.904 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -41.7 97.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.919 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -87.77 -32.76 18.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.846 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.19 156.6 11.99 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.128 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 10.7 t30 . . . . . 0 C--O 1.249 1.06 0 CA-C-O 118.211 -0.9 . . . . 0.0 110.91 179.958 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 120.842 0.353 . . . . 0.0 111.157 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.2 t -170.21 -174.53 1.75 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.136 -0.483 . . . . 0.0 110.869 -179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 t -69.5 -26.47 64.56 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.023 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -57.12 -30.19 64.18 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.958 -179.893 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -66.75 -49.59 65.47 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.859 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.8 mtt180 -64.45 -30.61 71.65 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.891 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -70.02 -31.87 69.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.163 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.6 -30.19 71.16 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.141 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.8 mmt180 -63.7 -28.88 70.2 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.8 mp -82.18 -32.61 29.84 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.829 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.32 -29.49 31.04 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.78 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.6 -40.86 69.56 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.794 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttm -67.04 -42.13 85.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.697 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.9 t -64.22 -31.12 72.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.904 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.61 -30.72 64.59 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.109 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -69.3 -35.07 75.61 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.97 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.73 -30.89 63.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.105 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.3 -35.58 63.69 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.116 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.1 mm100 -79.79 -32.17 40.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.906 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.53 -44.0 75.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -99.97 -67.45 0.85 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.91 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 60.69 -173.74 0.12 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.087 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 m120 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 118.24 -0.886 . . . . 0.0 110.852 -179.978 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 . . . . . 0 N--CA 1.487 1.387 0 CA-C-O 120.863 0.363 . . . . 0.0 111.169 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 21.3 p -86.15 -177.65 6.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.898 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 14.2 m -73.48 -37.61 65.68 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 19.6 tt0 -61.95 -35.49 78.61 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.915 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -33.24 75.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.881 -179.928 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtm180 -67.46 -38.27 84.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.844 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.42 -28.16 67.67 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.14 179.922 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.68 -27.77 66.27 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.005 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -70.83 -50.57 34.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.956 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.9 pp -70.88 -26.24 63.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.32 -0.4 . . . . 0.0 111.057 -179.868 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.9 -30.84 26.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.896 0.379 . . . . 0.0 110.853 179.857 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.8 ttmp? -73.53 -40.15 64.23 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.762 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 20.0 tpp -66.49 -44.82 81.57 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.759 179.861 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 8.8 t -64.23 -31.01 72.04 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.874 179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.33 -43.49 70.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.156 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.7 t80 -65.29 -31.65 72.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.865 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.93 -44.8 17.7 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.71 -31.66 71.83 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.088 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -32.59 43.62 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.27 -32.04 33.44 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.819 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.55 -51.11 9.14 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.896 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -85.3 83.3 8.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.089 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 18.0 m-20 . . . . . 0 C--O 1.249 1.037 0 CA-C-O 118.216 -0.897 . . . . 0.0 110.932 179.995 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 . . . . . 0 N--CA 1.486 1.359 0 CA-C-O 120.811 0.339 . . . . 0.0 111.178 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.6 p -123.45 168.44 12.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.903 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.3 p -64.85 -34.15 77.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -61.32 -32.51 72.38 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.935 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -62.51 -37.79 87.42 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.854 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.5 ttp85 -72.52 -33.03 66.6 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.947 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.46 -30.66 61.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.06 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -30.62 69.11 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.123 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -65.19 -31.12 72.14 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.883 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 mp -84.29 -32.01 24.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.883 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.19 -30.06 28.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.806 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -73.05 -39.02 66.27 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.782 179.889 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.4 mtm -66.98 -46.78 73.55 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.696 179.87 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.4 t -66.55 -32.85 74.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.62 -30.69 63.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.189 -0.459 . . . . 0.0 111.097 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 56.5 t80 -71.59 -31.47 66.98 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.909 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.68 -39.19 67.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.126 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.07 -41.46 98.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.7 tt0 -76.81 -31.44 56.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.832 -179.913 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -40.99 96.1 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.838 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.38 -62.69 1.49 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.05 116.39 20.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.229 -0.442 . . . . 0.0 111.063 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.0 t30 . . . . . 0 C--O 1.25 1.086 0 CA-C-O 118.16 -0.924 . . . . 0.0 110.881 -179.951 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.487 1.42 0 CA-C-O 120.892 0.377 . . . . 0.0 111.139 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.5 t -133.86 148.99 51.34 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.852 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.35 -30.62 69.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.935 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.43 -46.85 81.41 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.903 -179.9 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 32.0 mm-40 -62.91 -44.24 96.63 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.9 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.64 -30.73 69.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.913 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.0 -34.61 64.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.246 -0.433 . . . . 0.0 111.046 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.32 -26.44 68.48 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.171 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -65.57 -36.21 83.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.123 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.6 mp -81.08 -31.69 34.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.909 -179.834 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.22 -26.69 28.51 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.994 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.98 -38.11 21.38 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -32.4 65.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.906 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 12.5 t -76.61 -33.9 58.39 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.992 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.23 -30.61 65.06 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -74.75 -39.78 61.63 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.65 -31.27 61.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.166 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.97 -33.84 68.48 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.15 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -88.33 -28.98 20.66 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.932 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 20.3 tpt180 -57.97 -54.87 42.07 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.076 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.84 -44.29 96.53 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.959 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -73.95 119.91 18.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.055 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.269 -0.872 . . . . 0.0 110.877 179.868 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.88 0.371 . . . . 0.0 111.147 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 11.1 t -144.31 -169.47 3.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.987 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.41 -24.47 31.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.048 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -45.44 92.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.989 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 11.9 pt-20 -60.25 -30.16 69.25 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -31.48 39.52 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.84 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -82.4 -27.35 32.09 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.123 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.47 -28.78 70.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.185 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 8.3 mtp85 -70.72 -55.91 7.58 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.87 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -66.17 -25.18 66.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.098 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.29 -30.19 23.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.988 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 ttpt -77.19 -40.94 43.44 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.757 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 4.3 tpt -67.82 -41.65 82.74 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.822 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.3 m -67.44 -30.65 70.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.877 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.9 -46.18 65.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.141 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 57.0 t80 -64.98 -30.6 71.6 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.979 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -30.39 49.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.067 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.31 67.11 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.171 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -66.72 -34.09 77.08 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.916 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.56 -30.53 64.51 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.974 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.6 -31.22 69.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.88 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -100.07 -32.52 10.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.127 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 C--O 1.249 1.047 0 CA-C-O 118.225 -0.893 . . . . 0.0 110.854 179.965 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 . . . . . 0 N--CA 1.487 1.403 0 CA-C-O 120.827 0.346 . . . . 0.0 111.19 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.1 p -142.28 159.25 42.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.884 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.6 m -71.45 -31.31 67.03 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.893 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 -66.37 -30.22 70.57 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.957 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -64.12 -46.59 83.51 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.953 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 45.0 ttt85 -70.44 -31.46 68.64 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -81.18 -29.63 34.56 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.275 -0.42 . . . . 0.0 111.14 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.55 -30.3 70.56 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.095 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.3 mtt-85 -69.63 -53.6 17.93 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.876 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.94 -19.05 63.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.263 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.69 24.24 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.889 0.376 . . . . 0.0 110.731 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttm -81.88 -31.16 31.63 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.672 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.88 -38.08 62.0 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.82 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.2 t -72.79 -32.42 65.56 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.01 -33.15 67.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.139 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -71.43 -35.82 71.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.886 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.95 -39.95 63.4 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.157 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -72.0 -39.21 69.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.207 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.6 mt-30 -65.42 -32.53 74.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.939 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.02 -33.81 24.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.863 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -79.95 -28.93 39.56 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.968 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.52 115.06 2.52 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.177 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 31.8 t-20 . . . . . 0 C--O 1.25 1.104 0 CA-C-O 118.152 -0.928 . . . . 0.0 110.876 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 . . . . . 0 N--CA 1.486 1.374 0 CA-C-O 120.914 0.388 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.6 t -110.37 169.26 8.85 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.949 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -64.74 -30.56 71.58 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.867 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -59.12 -35.43 73.44 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.955 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -64.11 -46.64 83.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.932 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 19.3 ttt180 -65.29 -32.74 74.55 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.42 -34.18 74.07 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.111 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.78 -25.05 64.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.125 -0.489 . . . . 0.0 111.188 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.5 ttp180 -64.59 -46.86 80.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.435 -0.348 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.6 mp -64.47 -34.46 78.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.975 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.4 -29.95 30.51 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.876 179.812 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.71 -37.89 70.58 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.78 179.833 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 23.4 tpp -68.95 -43.71 74.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.806 179.871 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.02 -31.34 71.82 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.851 179.905 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.51 -39.85 70.54 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 28.6 t80 -66.99 -34.08 76.98 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.9 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.7 -30.62 26.62 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.04 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.51 -30.62 59.88 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.081 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 tp60 -81.01 -31.52 34.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.91 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.894 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -78.88 -50.0 11.95 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.924 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 60.73 40.97 15.57 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.089 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 15.5 p30 . . . . . 0 C--O 1.249 1.028 0 CA-C-O 118.252 -0.88 . . . . 0.0 110.896 179.979 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.766 0.317 . . . . 0.0 110.947 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -28.44 66.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.078 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.19 -35.94 74.29 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.902 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.91 -41.61 77.99 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.146 -179.922 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.28 -24.81 60.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.209 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.73 -49.01 67.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.991 -179.828 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.466 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.9 mp -66.32 -31.11 71.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.918 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.8 -28.5 26.1 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmp? -76.35 -42.06 46.14 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.915 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttt -69.54 -38.56 77.55 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.919 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.0 t -74.49 -31.4 62.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.936 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.52 -30.88 61.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.149 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 58.0 t80 -73.26 -35.19 66.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.912 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.15 -36.51 58.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.187 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.18 93.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.163 -0.472 . . . . 0.0 111.169 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 43.0 tp60 -76.04 -31.38 58.81 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.4 tpt180 -81.87 -31.54 31.49 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.847 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 8.0 mt . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.879 179.96 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 . . . . . 0 C--O 1.231 0.12 0 CA-C-O 120.828 0.347 . . . . 0.0 110.867 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 10.6 mm-40 -62.62 -44.93 95.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.864 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mmt180 -68.88 -32.33 71.9 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.846 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.544 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -73.34 -31.02 63.72 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.037 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.88 -35.48 74.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.069 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.8 ttt180 -59.45 -26.72 65.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.0 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.634 ' N ' HD12 ' A' ' 10' ' ' LEU . 3.9 mp -87.25 -29.09 21.93 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.956 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.67 -29.3 24.1 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.807 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -50.03 14.45 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.704 179.912 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 3.0 mtp -62.43 -42.23 99.29 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.688 179.787 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.5 t -64.89 -30.92 71.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.898 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.63 -32.79 60.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.081 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 61.5 t80 -74.36 -35.2 63.55 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.877 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.0 -31.37 31.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.069 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.08 -43.32 99.08 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.049 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -75.79 -33.02 60.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.819 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -40.27 94.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.869 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.0 tp . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.962 179.991 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.868 0.366 . . . . 0.0 110.92 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -61.61 -41.94 98.18 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.981 179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -33.86 76.86 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.91 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.39 -31.69 72.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.201 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.8 -29.88 70.43 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.089 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.64 -52.71 7.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.997 -179.852 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.517 HD12 ' C ' ' A' ' 10' ' ' LEU . 4.5 pp -63.35 -23.61 67.49 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.119 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -82.55 -30.25 29.82 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.009 0.433 . . . . 0.0 110.801 179.879 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 tttt -72.84 -36.79 67.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.693 179.845 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 11.6 mtt -68.76 -44.38 73.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.865 179.878 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 7.6 t -65.58 -31.38 72.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.85 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.39 -30.53 47.89 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.032 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 54.9 t80 -79.03 -30.93 44.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.908 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.6 -31.13 29.06 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.088 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.99 -42.58 80.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.074 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -74.26 -33.22 63.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.846 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 13.5 mtp180 -64.83 -49.43 70.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.863 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.084 0 CA-C-O 120.817 0.341 . . . . 0.0 110.966 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -63.18 -45.95 89.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.9 -179.854 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ARG . . . . . 0.47 ' NH1' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -67.82 -39.47 83.91 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.877 179.91 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.14 -30.42 62.27 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.147 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.12 -26.41 64.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 111.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -64.92 -48.24 74.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.321 -0.4 . . . . 0.0 110.955 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.477 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.2 mp -71.97 -28.23 63.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.93 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.65 -29.63 29.89 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.26 -44.84 71.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.839 179.883 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -67.33 -39.31 85.81 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.801 179.863 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.75 -30.92 68.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.908 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.99 -47.17 66.22 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.168 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -65.8 -31.77 72.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.935 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -79.94 -41.01 26.89 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.138 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.27 -30.77 71.27 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 111.184 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 52.1 tt0 -81.33 -33.34 32.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.95 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 32.1 ttt180 -77.58 -31.25 52.95 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.967 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.927 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.785 0.326 . . . . 0.0 110.881 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.52 -41.37 84.48 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.906 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -40.68 80.0 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.872 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.434 ' HA ' HD21 ' A' ' 10' ' ' LEU . . . -71.99 -30.54 65.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.87 -27.86 65.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.05 179.882 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.96 -49.25 20.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.961 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.434 HD21 ' HA ' ' A' ' 7' ' ' ALA . 4.1 pp -66.66 -24.87 66.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.288 -0.414 . . . . 0.0 111.01 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.36 -30.0 24.0 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.977 179.894 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -77.94 -44.42 26.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.731 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.83 -36.64 80.71 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.776 179.902 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.5 t -69.55 -31.36 69.52 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.887 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.6 -44.51 74.16 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.049 179.901 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -65.83 -32.15 73.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.857 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.09 -38.85 75.79 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.132 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -68.28 -32.22 72.21 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.055 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 32.6 mt-30 -78.41 -32.53 48.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -61.82 -40.61 95.88 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.886 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.887 179.95 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.805 0.336 . . . . 0.0 110.926 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -65.63 -48.81 70.93 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.57 -34.28 77.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.881 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.69 -29.9 69.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.103 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.2 -29.03 69.57 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.269 -179.867 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.79 -44.46 89.9 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.059 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.619 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.2 mp -76.69 -28.86 56.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.257 -0.429 . . . . 0.0 111.005 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.02 -25.1 30.2 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.92 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 ttmm -86.81 -49.09 7.67 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.508 . . . . 0.0 110.966 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.2 ttm -66.92 -31.68 72.42 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.894 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.1 t -78.64 -37.4 42.13 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.924 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.43 -47.25 76.86 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.951 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -66.58 -37.76 85.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.84 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.8 -31.09 64.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.91 -39.97 93.86 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.989 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 mt-30 -85.63 -31.91 22.32 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.912 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 12.2 ttt-85 -66.08 -49.23 68.33 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.871 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.937 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 . . . . . 0 C--O 1.232 0.16 0 CA-C-O 120.806 0.336 . . . . 0.0 110.849 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -61.02 -41.44 96.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.867 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -38.97 92.98 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.863 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.38 -40.1 67.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.04 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.87 -29.15 68.2 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.075 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.12 -45.26 27.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.905 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.672 HD12 ' N ' ' A' ' 11' ' ' ALA . 4.4 pp -69.71 -24.85 63.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.042 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.672 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -86.55 -30.52 21.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.983 179.857 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -80.28 -40.28 27.2 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.796 179.87 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.43 -42.03 79.51 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.821 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 14.0 t -70.57 -33.69 71.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.825 179.911 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.12 -40.86 71.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.039 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 18.4 t80 -67.21 -31.48 71.89 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.785 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.09 -38.37 78.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.031 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.2 -42.1 97.99 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.978 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -69.31 -31.09 69.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.844 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -34.64 72.38 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.848 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.861 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.849 0.357 . . . . 0.0 110.874 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 -63.71 -31.76 73.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.878 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 6.6 ttp180 -69.93 -40.39 75.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.918 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.98 -30.83 71.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.082 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -25.62 68.06 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.295 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.46 -47.53 75.81 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.545 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.5 mp -71.06 -28.41 64.35 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.303 -0.408 . . . . 0.0 111.025 -179.908 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.03 24.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.94 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.96 -44.85 17.57 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.911 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.9 -33.69 74.18 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.834 179.905 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.3 t -72.73 -32.21 65.53 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.875 179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.18 -40.45 78.1 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.04 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 63.4 t80 -68.09 -31.58 71.31 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.865 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.3 -39.97 71.14 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 111.091 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -47.07 77.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.107 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.34 -31.14 69.38 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.904 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -41.7 97.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.919 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.846 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.232 0.156 0 CA-C-O 120.813 0.34 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -66.75 -49.59 65.47 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.859 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.8 mtt180 -64.45 -30.61 71.65 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.891 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.573 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -70.02 -31.87 69.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.163 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.6 -30.19 71.16 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.141 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.8 mmt180 -63.7 -28.88 70.2 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.573 HD13 ' HA ' ' A' ' 7' ' ' ALA . 4.8 mp -82.18 -32.61 29.84 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.829 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.32 -29.49 31.04 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.78 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.6 -40.86 69.56 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.794 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttm -67.04 -42.13 85.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.697 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.9 t -64.22 -31.12 72.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.904 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.61 -30.72 64.59 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.109 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -69.3 -35.07 75.61 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.97 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.73 -30.89 63.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.105 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.3 -35.58 63.69 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.116 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.1 mm100 -79.79 -32.17 40.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.906 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.53 -44.0 75.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.91 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 19.6 tt0 . . . . . 0 C--O 1.232 0.145 0 CA-C-O 120.853 0.359 . . . . 0.0 110.915 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -33.24 75.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.881 -179.928 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtm180 -67.46 -38.27 84.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.844 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.42 -28.16 67.67 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.14 179.922 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.68 -27.77 66.27 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.005 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -70.83 -50.57 34.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.956 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.9 pp -70.88 -26.24 63.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.32 -0.4 . . . . 0.0 111.057 -179.868 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.9 -30.84 26.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.896 0.379 . . . . 0.0 110.853 179.857 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.8 ttmp? -73.53 -40.15 64.23 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.762 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 20.0 tpp -66.49 -44.82 81.57 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.759 179.861 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 8.8 t -64.23 -31.01 72.04 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.874 179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.33 -43.49 70.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.156 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.7 t80 -65.29 -31.65 72.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.865 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.93 -44.8 17.7 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.71 -31.66 71.83 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.088 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -32.59 43.62 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.27 -32.04 33.44 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.819 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.896 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.758 0.313 . . . . 0.0 110.935 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -62.51 -37.79 87.42 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.854 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.5 ttp85 -72.52 -33.03 66.6 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.947 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.487 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -74.46 -30.66 61.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.06 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -30.62 69.11 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.123 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -65.19 -31.12 72.14 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.883 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.565 ' N ' HD12 ' A' ' 10' ' ' LEU . 4.6 mp -84.29 -32.01 24.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.883 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.19 -30.06 28.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.806 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -73.05 -39.02 66.27 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.782 179.889 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.4 mtm -66.98 -46.78 73.55 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.696 179.87 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.4 t -66.55 -32.85 74.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.62 -30.69 63.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.189 -0.459 . . . . 0.0 111.097 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 56.5 t80 -71.59 -31.47 66.98 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.909 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.68 -39.19 67.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.126 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.07 -41.46 98.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.7 tt0 -76.81 -31.44 56.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.832 -179.913 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -40.99 96.1 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.838 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.111 0 CA-C-O 120.82 0.343 . . . . 0.0 110.903 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 32.0 mm-40 -62.91 -44.24 96.63 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.9 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.64 -30.73 69.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.913 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ALA . . . . . 0.409 ' HA ' ' CD1' ' A' ' 10' ' ' LEU . . . -74.0 -34.61 64.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.246 -0.433 . . . . 0.0 111.046 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.32 -26.44 68.48 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.171 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -65.57 -36.21 83.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.123 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.409 ' CD1' ' HA ' ' A' ' 7' ' ' ALA . 1.6 mp -81.08 -31.69 34.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.909 -179.834 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.22 -26.69 28.51 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.994 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.98 -38.11 21.38 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -32.4 65.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.906 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 12.5 t -76.61 -33.9 58.39 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.992 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.23 -30.61 65.06 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -74.75 -39.78 61.63 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.65 -31.27 61.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.166 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.97 -33.84 68.48 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.15 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -88.33 -28.98 20.66 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.932 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 20.3 tpt180 -57.97 -54.87 42.07 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.076 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.959 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.818 0.342 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 11.9 pt-20 -60.25 -30.16 69.25 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -31.48 39.52 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.84 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -82.4 -27.35 32.09 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.123 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.47 -28.78 70.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.185 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 8.3 mtp85 -70.72 -55.91 7.58 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.87 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -66.17 -25.18 66.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.098 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.29 -30.19 23.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.988 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 ttpt -77.19 -40.94 43.44 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.757 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 4.3 tpt -67.82 -41.65 82.74 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.822 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.3 m -67.44 -30.65 70.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.877 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.9 -46.18 65.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.141 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 57.0 t80 -64.98 -30.6 71.6 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.979 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -30.39 49.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.067 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.31 67.11 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.171 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -66.72 -34.09 77.08 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.916 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.56 -30.53 64.51 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.974 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.796 0.332 . . . . 0.0 110.957 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -64.12 -46.59 83.51 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.953 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 45.0 ttt85 -70.44 -31.46 68.64 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -81.18 -29.63 34.56 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.275 -0.42 . . . . 0.0 111.14 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.55 -30.3 70.56 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.095 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.3 mtt-85 -69.63 -53.6 17.93 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.876 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.94 -19.05 63.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.263 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.69 24.24 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.889 0.376 . . . . 0.0 110.731 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttm -81.88 -31.16 31.63 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.672 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.88 -38.08 62.0 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.82 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.2 t -72.79 -32.42 65.56 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.01 -33.15 67.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.139 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -71.43 -35.82 71.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.886 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.95 -39.95 63.4 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.157 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -72.0 -39.21 69.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.207 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.6 mt-30 -65.42 -32.53 74.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.939 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.02 -33.81 24.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.863 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.968 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.848 0.356 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -64.11 -46.64 83.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.932 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 19.3 ttt180 -65.29 -32.74 74.55 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.42 -34.18 74.07 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.111 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.78 -25.05 64.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.125 -0.489 . . . . 0.0 111.188 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.5 ttp180 -64.59 -46.86 80.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.435 -0.348 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.59 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.6 mp -64.47 -34.46 78.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.4 -29.95 30.51 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.876 179.812 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.71 -37.89 70.58 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.78 179.833 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 23.4 tpp -68.95 -43.71 74.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.806 179.871 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.02 -31.34 71.82 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.851 179.905 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.51 -39.85 70.54 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 28.6 t80 -66.99 -34.08 76.98 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.9 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.7 -30.62 26.62 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.04 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.51 -30.62 59.88 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.081 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 tp60 -81.01 -31.52 34.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.91 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.894 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.924 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.485 1.321 0 CA-C-O 120.799 0.333 . . . . 0.0 111.247 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 34.0 p -127.97 -172.38 2.67 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.917 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 67.5 m -83.68 -28.7 28.15 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.971 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -58.33 -34.51 70.7 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.947 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -28.44 66.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.078 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.19 -35.94 74.29 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.902 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.91 -41.61 77.99 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.146 -179.922 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.28 -24.81 60.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.209 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.73 -49.01 67.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.991 -179.828 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.466 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.9 mp -66.32 -31.11 71.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.918 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.8 -28.5 26.1 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmp? -76.35 -42.06 46.14 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.915 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttt -69.54 -38.56 77.55 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.919 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.0 t -74.49 -31.4 62.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.936 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.52 -30.88 61.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.149 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 58.0 t80 -73.26 -35.19 66.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.912 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.15 -36.51 58.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.187 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.18 93.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.163 -0.472 . . . . 0.0 111.169 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 43.0 tp60 -76.04 -31.38 58.81 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.4 tpt180 -81.87 -31.54 31.49 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.847 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 8.0 mt -63.44 -45.06 92.62 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.879 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.03 138.98 57.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.143 -0.481 . . . . 0.0 111.132 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 . . . . . 0 C--O 1.248 1.016 0 CA-C-O 118.271 -0.871 . . . . 0.0 110.873 179.977 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.339 0 CA-C-O 120.801 0.334 . . . . 0.0 111.221 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -100.93 160.77 14.09 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.95 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.5 m -82.53 -32.99 28.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.97 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -69.62 -48.91 58.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.867 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 10.6 mm-40 -62.62 -44.93 95.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.864 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mmt180 -68.88 -32.33 71.9 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.846 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.544 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -73.34 -31.02 63.72 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.037 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.88 -35.48 74.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.069 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.8 ttt180 -59.45 -26.72 65.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.0 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.634 ' N ' HD12 ' A' ' 10' ' ' LEU . 3.9 mp -87.25 -29.09 21.93 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.956 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.67 -29.3 24.1 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.807 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -50.03 14.45 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.704 179.912 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 3.0 mtp -62.43 -42.23 99.29 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.688 179.787 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.5 t -64.89 -30.92 71.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.898 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.63 -32.79 60.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.081 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 61.5 t80 -74.36 -35.2 63.55 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.877 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.0 -31.37 31.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.069 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.08 -43.32 99.08 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.049 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -75.79 -33.02 60.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.819 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -40.27 94.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.869 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.0 tp -86.94 -47.98 8.52 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.962 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -110.81 108.49 18.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.079 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 . . . . . 0 C--O 1.25 1.084 0 CA-C-O 118.211 -0.899 . . . . 0.0 110.905 -179.936 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.843 0.354 . . . . 0.0 111.154 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 73.8 p -129.69 166.8 19.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.854 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.3 m -67.39 -31.19 71.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.921 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -60.19 -40.23 89.3 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -61.61 -41.94 98.18 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.981 179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -33.86 76.86 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.91 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.39 -31.69 72.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.201 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.8 -29.88 70.43 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.089 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.64 -52.71 7.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.997 -179.852 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.517 HD12 ' C ' ' A' ' 10' ' ' LEU . 4.5 pp -63.35 -23.61 67.49 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.119 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -82.55 -30.25 29.82 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.009 0.433 . . . . 0.0 110.801 179.879 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 tttt -72.84 -36.79 67.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.693 179.845 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 11.6 mtt -68.76 -44.38 73.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.865 179.878 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 7.6 t -65.58 -31.38 72.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.85 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.39 -30.53 47.89 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.032 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 54.9 t80 -79.03 -30.93 44.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.908 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.6 -31.13 29.06 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.088 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.99 -42.58 80.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.074 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -74.26 -33.22 63.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.846 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 13.5 mtp180 -64.83 -49.43 70.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.863 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.09 -30.74 69.44 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.79 123.37 16.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.274 -0.421 . . . . 0.0 111.085 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.6 m120 . . . . . 0 C--O 1.249 1.065 0 CA-C-O 118.197 -0.906 . . . . 0.0 110.849 179.991 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 120.878 0.37 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 41.3 p -94.96 158.56 15.42 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.919 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.44 -31.51 72.31 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.869 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.14 -26.99 68.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.966 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -63.18 -45.95 89.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.9 -179.854 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ARG . . . . . 0.47 ' NH1' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -67.82 -39.47 83.91 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.877 179.91 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.14 -30.42 62.27 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.147 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.12 -26.41 64.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 111.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -64.92 -48.24 74.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.321 -0.4 . . . . 0.0 110.955 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.477 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.2 mp -71.97 -28.23 63.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.93 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.65 -29.63 29.89 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.26 -44.84 71.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.839 179.883 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -67.33 -39.31 85.81 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.801 179.863 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.75 -30.92 68.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.908 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.99 -47.17 66.22 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.168 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -65.8 -31.77 72.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.935 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -79.94 -41.01 26.89 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.138 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.27 -30.77 71.27 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 111.184 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 52.1 tt0 -81.33 -33.34 32.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.95 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 32.1 ttt180 -77.58 -31.25 52.95 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.967 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -78.9 -31.1 45.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.927 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.65 165.52 3.81 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.046 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.8 t30 . . . . . 0 C--O 1.248 1.009 0 CA-C-O 118.274 -0.869 . . . . 0.0 110.917 179.919 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 tp10 . . . . . 0 N--CA 1.487 1.39 0 CA-C-O 120.807 0.337 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.431 HG22 ' HG3' ' A' ' 5' ' ' GLU . 4.4 t -158.24 176.38 12.55 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 83.0 p -82.55 -32.85 28.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.913 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -33.16 71.76 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.881 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 0.431 ' HG3' HG22 ' A' ' 2' ' ' THR . 4.3 mm-40 -67.52 -41.37 84.48 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.906 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -40.68 80.0 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.872 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.434 ' HA ' HD21 ' A' ' 10' ' ' LEU . . . -71.99 -30.54 65.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.87 -27.86 65.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.05 179.882 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.96 -49.25 20.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.961 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.434 HD21 ' HA ' ' A' ' 7' ' ' ALA . 4.1 pp -66.66 -24.87 66.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.288 -0.414 . . . . 0.0 111.01 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.36 -30.0 24.0 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.977 179.894 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -77.94 -44.42 26.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.731 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.83 -36.64 80.71 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.776 179.902 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.5 t -69.55 -31.36 69.52 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.887 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.6 -44.51 74.16 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.049 179.901 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -65.83 -32.15 73.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.857 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.09 -38.85 75.79 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.132 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -68.28 -32.22 72.21 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.055 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 32.6 mt-30 -78.41 -32.53 48.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -61.82 -40.61 95.88 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.886 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -81.65 -31.65 32.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.887 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.47 -78.42 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.088 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 13.2 m-20 . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.277 -0.868 . . . . 0.0 110.901 179.941 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.79 0.328 . . . . 0.0 111.16 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 40.1 p -107.53 -176.21 3.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.84 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -80.18 -31.06 38.83 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.875 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -60.14 -36.89 78.53 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.926 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -65.63 -48.81 70.93 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.57 -34.28 77.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.881 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.69 -29.9 69.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.103 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.2 -29.03 69.57 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.269 -179.867 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.79 -44.46 89.9 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.059 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.619 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.2 mp -76.69 -28.86 56.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.257 -0.429 . . . . 0.0 111.005 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.02 -25.1 30.2 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.92 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 ttmm -86.81 -49.09 7.67 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.508 . . . . 0.0 110.966 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.2 ttm -66.92 -31.68 72.42 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.894 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.1 t -78.64 -37.4 42.13 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.924 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.43 -47.25 76.86 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.951 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -66.58 -37.76 85.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.84 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.8 -31.09 64.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.91 -39.97 93.86 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.989 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 mt-30 -85.63 -31.91 22.32 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.912 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 12.2 ttt-85 -66.08 -49.23 68.33 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.871 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.55 -63.52 1.39 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.937 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -82.03 90.03 6.47 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.13 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 . . . . . 0 C--O 1.248 1.02 0 CA-C-O 118.232 -0.889 . . . . 0.0 110.877 179.944 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 . . . . . 0 N--CA 1.486 1.331 0 CA-C-O 120.813 0.339 . . . . 0.0 111.242 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -103.25 179.96 4.12 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.908 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.8 m -74.43 -40.33 62.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -60.01 -31.32 69.83 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.849 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -61.02 -41.44 96.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.867 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -38.97 92.98 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.863 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.38 -40.1 67.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.04 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.87 -29.15 68.2 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.075 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.12 -45.26 27.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.905 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.672 HD12 ' N ' ' A' ' 11' ' ' ALA . 4.4 pp -69.71 -24.85 63.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.042 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.672 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -86.55 -30.52 21.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.983 179.857 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -80.28 -40.28 27.2 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.796 179.87 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.43 -42.03 79.51 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.821 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 14.0 t -70.57 -33.69 71.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.825 179.911 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.12 -40.86 71.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.039 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 18.4 t80 -67.21 -31.48 71.89 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.785 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.09 -38.37 78.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.031 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.2 -42.1 97.99 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.978 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -69.31 -31.09 69.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.844 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -34.64 72.38 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.848 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.92 -37.96 80.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.861 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.66 -31.1 71.56 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.056 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.25 1.093 0 CA-C-O 118.153 -0.927 . . . . 0.0 110.845 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 . . . . . 0 N--CA 1.487 1.38 0 CA-C-O 120.802 0.334 . . . . 0.0 111.209 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.1 p -102.97 179.35 4.3 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.904 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 m -78.46 -42.32 30.22 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.847 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.8 -41.61 97.97 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.874 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 -63.71 -31.76 73.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.878 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 6.6 ttp180 -69.93 -40.39 75.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.918 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.98 -30.83 71.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.082 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -25.62 68.06 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.295 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.46 -47.53 75.81 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.545 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.5 mp -71.06 -28.41 64.35 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.303 -0.408 . . . . 0.0 111.025 -179.908 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.03 24.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.94 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.96 -44.85 17.57 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.911 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.9 -33.69 74.18 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.834 179.905 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.3 t -72.73 -32.21 65.53 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.875 179.913 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.18 -40.45 78.1 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.04 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 63.4 t80 -68.09 -31.58 71.31 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.865 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.3 -39.97 71.14 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 111.091 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -47.07 77.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.107 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.34 -31.14 69.38 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.904 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -41.7 97.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.919 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -87.77 -32.76 18.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.846 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.19 156.6 11.99 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.128 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 10.7 t30 . . . . . 0 C--O 1.249 1.06 0 CA-C-O 118.211 -0.9 . . . . 0.0 110.91 179.958 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 120.842 0.353 . . . . 0.0 111.157 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.452 HG23 ' H ' ' A' ' 4' ' ' GLU . 9.2 t -170.21 -174.53 1.75 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.136 -0.483 . . . . 0.0 110.869 -179.929 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 t -69.5 -26.47 64.56 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.023 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.452 ' H ' HG23 ' A' ' 2' ' ' THR . 0.7 OUTLIER -57.12 -30.19 64.18 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.958 -179.893 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -66.75 -49.59 65.47 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.859 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.8 mtt180 -64.45 -30.61 71.65 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.891 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.573 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -70.02 -31.87 69.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.163 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.6 -30.19 71.16 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.141 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.8 mmt180 -63.7 -28.88 70.2 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.573 HD13 ' HA ' ' A' ' 7' ' ' ALA . 4.8 mp -82.18 -32.61 29.84 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.829 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.32 -29.49 31.04 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.78 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.6 -40.86 69.56 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.794 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttm -67.04 -42.13 85.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.697 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.9 t -64.22 -31.12 72.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.904 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.61 -30.72 64.59 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.109 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -69.3 -35.07 75.61 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.97 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.73 -30.89 63.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.105 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.3 -35.58 63.69 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.116 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.1 mm100 -79.79 -32.17 40.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.906 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.53 -44.0 75.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -99.97 -67.45 0.85 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.91 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 60.69 -173.74 0.12 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.087 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 m120 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 118.24 -0.886 . . . . 0.0 110.852 -179.978 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 . . . . . 0 N--CA 1.487 1.387 0 CA-C-O 120.863 0.363 . . . . 0.0 111.169 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 21.3 p -86.15 -177.65 6.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.898 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 14.2 m -73.48 -37.61 65.68 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 19.6 tt0 -61.95 -35.49 78.61 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.915 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -33.24 75.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.881 -179.928 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtm180 -67.46 -38.27 84.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.844 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.42 -28.16 67.67 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.14 179.922 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.68 -27.77 66.27 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.005 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -70.83 -50.57 34.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.956 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.9 pp -70.88 -26.24 63.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.32 -0.4 . . . . 0.0 111.057 -179.868 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.9 -30.84 26.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.896 0.379 . . . . 0.0 110.853 179.857 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.8 ttmp? -73.53 -40.15 64.23 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.762 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 20.0 tpp -66.49 -44.82 81.57 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.759 179.861 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 8.8 t -64.23 -31.01 72.04 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.874 179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.33 -43.49 70.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.156 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.7 t80 -65.29 -31.65 72.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.865 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.93 -44.8 17.7 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.71 -31.66 71.83 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.088 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -32.59 43.62 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.27 -32.04 33.44 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.819 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.55 -51.11 9.14 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.896 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -85.3 83.3 8.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.089 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 18.0 m-20 . . . . . 0 C--O 1.249 1.037 0 CA-C-O 118.216 -0.897 . . . . 0.0 110.932 179.995 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 . . . . . 0 N--CA 1.486 1.359 0 CA-C-O 120.811 0.339 . . . . 0.0 111.178 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.6 p -123.45 168.44 12.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.903 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.3 p -64.85 -34.15 77.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -61.32 -32.51 72.38 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.935 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -62.51 -37.79 87.42 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.854 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.5 ttp85 -72.52 -33.03 66.6 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.947 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.487 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -74.46 -30.66 61.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.06 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -30.62 69.11 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.123 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -65.19 -31.12 72.14 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.883 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.565 ' N ' HD12 ' A' ' 10' ' ' LEU . 4.6 mp -84.29 -32.01 24.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.883 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.19 -30.06 28.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.806 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -73.05 -39.02 66.27 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.782 179.889 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.4 mtm -66.98 -46.78 73.55 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.696 179.87 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.4 t -66.55 -32.85 74.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.62 -30.69 63.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.189 -0.459 . . . . 0.0 111.097 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 56.5 t80 -71.59 -31.47 66.98 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.909 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.68 -39.19 67.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.126 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.07 -41.46 98.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.7 tt0 -76.81 -31.44 56.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.832 -179.913 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -40.99 96.1 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.838 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.38 -62.69 1.49 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.05 116.39 20.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.229 -0.442 . . . . 0.0 111.063 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.0 t30 . . . . . 0 C--O 1.25 1.086 0 CA-C-O 118.16 -0.924 . . . . 0.0 110.881 -179.951 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.487 1.42 0 CA-C-O 120.892 0.377 . . . . 0.0 111.139 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.509 HG23 ' H ' ' A' ' 5' ' ' GLU . 1.5 t -133.86 148.99 51.34 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.852 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.35 -30.62 69.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.935 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.43 -46.85 81.41 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.903 -179.9 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLU . . . . . 0.509 ' H ' HG23 ' A' ' 2' ' ' THR . 32.0 mm-40 -62.91 -44.24 96.63 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.9 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.64 -30.73 69.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.913 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ALA . . . . . 0.409 ' HA ' ' CD1' ' A' ' 10' ' ' LEU . . . -74.0 -34.61 64.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.246 -0.433 . . . . 0.0 111.046 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.32 -26.44 68.48 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.171 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -65.57 -36.21 83.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.123 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.409 ' CD1' ' HA ' ' A' ' 7' ' ' ALA . 1.6 mp -81.08 -31.69 34.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.909 -179.834 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.22 -26.69 28.51 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.994 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.98 -38.11 21.38 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -32.4 65.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.906 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 12.5 t -76.61 -33.9 58.39 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.992 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.23 -30.61 65.06 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -74.75 -39.78 61.63 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.65 -31.27 61.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.166 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.97 -33.84 68.48 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.15 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -88.33 -28.98 20.66 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.932 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 20.3 tpt180 -57.97 -54.87 42.07 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.076 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.84 -44.29 96.53 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.959 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -73.95 119.91 18.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.055 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.269 -0.872 . . . . 0.0 110.877 179.868 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.88 0.371 . . . . 0.0 111.147 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.417 HG23 ' H ' ' A' ' 4' ' ' GLU . 11.1 t -144.31 -169.47 3.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.41 -24.47 31.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.048 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.417 ' H ' HG23 ' A' ' 2' ' ' THR . 0.0 OUTLIER -63.08 -45.44 92.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.989 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 11.9 pt-20 -60.25 -30.16 69.25 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -31.48 39.52 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.84 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -82.4 -27.35 32.09 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.123 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.47 -28.78 70.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.185 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 8.3 mtp85 -70.72 -55.91 7.58 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.87 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -66.17 -25.18 66.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.098 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.29 -30.19 23.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.988 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 ttpt -77.19 -40.94 43.44 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.757 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 4.3 tpt -67.82 -41.65 82.74 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.822 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.3 m -67.44 -30.65 70.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.877 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.9 -46.18 65.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.141 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 57.0 t80 -64.98 -30.6 71.6 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.979 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -30.39 49.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.067 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.31 67.11 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.171 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -66.72 -34.09 77.08 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.916 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.56 -30.53 64.51 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.974 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.6 -31.22 69.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.88 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -100.07 -32.52 10.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.127 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 C--O 1.249 1.047 0 CA-C-O 118.225 -0.893 . . . . 0.0 110.854 179.965 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 . . . . . 0 N--CA 1.487 1.403 0 CA-C-O 120.827 0.346 . . . . 0.0 111.19 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.1 p -142.28 159.25 42.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.884 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.6 m -71.45 -31.31 67.03 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.893 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 -66.37 -30.22 70.57 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.957 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -64.12 -46.59 83.51 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.953 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 45.0 ttt85 -70.44 -31.46 68.64 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -81.18 -29.63 34.56 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.275 -0.42 . . . . 0.0 111.14 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.55 -30.3 70.56 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.095 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.3 mtt-85 -69.63 -53.6 17.93 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.876 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.94 -19.05 63.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.263 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.69 24.24 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.889 0.376 . . . . 0.0 110.731 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttm -81.88 -31.16 31.63 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.672 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.88 -38.08 62.0 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.82 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.2 t -72.79 -32.42 65.56 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.01 -33.15 67.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.139 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -71.43 -35.82 71.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.886 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.95 -39.95 63.4 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.157 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -72.0 -39.21 69.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.207 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.6 mt-30 -65.42 -32.53 74.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.939 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.02 -33.81 24.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.863 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -79.95 -28.93 39.56 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.968 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.52 115.06 2.52 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.177 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 31.8 t-20 . . . . . 0 C--O 1.25 1.104 0 CA-C-O 118.152 -0.928 . . . . 0.0 110.876 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 . . . . . 0 N--CA 1.486 1.374 0 CA-C-O 120.914 0.388 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.6 t -110.37 169.26 8.85 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.949 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -64.74 -30.56 71.58 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.867 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -59.12 -35.43 73.44 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.955 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -64.11 -46.64 83.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.932 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 19.3 ttt180 -65.29 -32.74 74.55 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.42 -34.18 74.07 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.111 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.78 -25.05 64.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.125 -0.489 . . . . 0.0 111.188 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.5 ttp180 -64.59 -46.86 80.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.435 -0.348 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.59 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.6 mp -64.47 -34.46 78.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.4 -29.95 30.51 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.876 179.812 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.71 -37.89 70.58 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.78 179.833 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 23.4 tpp -68.95 -43.71 74.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.806 179.871 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.02 -31.34 71.82 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.851 179.905 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.51 -39.85 70.54 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 28.6 t80 -66.99 -34.08 76.98 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.9 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.7 -30.62 26.62 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.04 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.51 -30.62 59.88 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.081 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 tp60 -81.01 -31.52 34.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.91 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.894 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -78.88 -50.0 11.95 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.924 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 60.73 40.97 15.57 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.089 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 15.5 p30 . . . . . 0 C--O 1.249 1.028 0 CA-C-O 118.252 -0.88 . . . . 0.0 110.896 179.979 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.112 0 CA-C-O 120.766 0.317 . . . . 0.0 110.947 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -28.44 66.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.078 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.19 -35.94 74.29 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.902 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.91 -41.61 77.99 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.146 -179.922 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.28 -24.81 60.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.209 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.73 -49.01 67.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.991 -179.828 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.466 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.9 mp -66.32 -31.11 71.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.918 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.8 -28.5 26.1 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmp? -76.35 -42.06 46.14 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.915 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttt -69.54 -38.56 77.55 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.919 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.0 t -74.49 -31.4 62.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.936 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.52 -30.88 61.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.149 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 58.0 t80 -73.26 -35.19 66.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.912 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.15 -36.51 58.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.187 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.18 93.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.163 -0.472 . . . . 0.0 111.169 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 43.0 tp60 -76.04 -31.38 58.81 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.4 tpt180 -81.87 -31.54 31.49 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.847 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 8.0 mt . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.879 179.96 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 . . . . . 0 C--O 1.231 0.12 0 CA-C-O 120.828 0.347 . . . . 0.0 110.867 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 10.6 mm-40 -62.62 -44.93 95.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.864 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mmt180 -68.88 -32.33 71.9 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.846 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.544 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -73.34 -31.02 63.72 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.037 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.88 -35.48 74.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.069 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.8 ttt180 -59.45 -26.72 65.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.0 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.634 ' N ' HD12 ' A' ' 10' ' ' LEU . 3.9 mp -87.25 -29.09 21.93 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.956 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.67 -29.3 24.1 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.807 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -50.03 14.45 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.704 179.912 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 3.0 mtp -62.43 -42.23 99.29 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.688 179.787 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.5 t -64.89 -30.92 71.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.898 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.63 -32.79 60.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.081 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 61.5 t80 -74.36 -35.2 63.55 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.877 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.0 -31.37 31.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.069 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.08 -43.32 99.08 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.049 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -75.79 -33.02 60.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.819 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -40.27 94.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.869 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.0 tp . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.962 179.991 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.868 0.366 . . . . 0.0 110.92 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -61.61 -41.94 98.18 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.981 179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -33.86 76.86 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.91 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.39 -31.69 72.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.201 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.8 -29.88 70.43 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.089 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.64 -52.71 7.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.997 -179.852 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.517 HD12 ' C ' ' A' ' 10' ' ' LEU . 4.5 pp -63.35 -23.61 67.49 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.119 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.448 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -82.55 -30.25 29.82 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.009 0.433 . . . . 0.0 110.801 179.879 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 tttt -72.84 -36.79 67.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.693 179.845 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 11.6 mtt -68.76 -44.38 73.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.865 179.878 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 7.6 t -65.58 -31.38 72.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.85 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.39 -30.53 47.89 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.032 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 54.9 t80 -79.03 -30.93 44.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.908 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.6 -31.13 29.06 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.088 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.99 -42.58 80.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.074 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -74.26 -33.22 63.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.846 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 13.5 mtp180 -64.83 -49.43 70.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.863 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.084 0 CA-C-O 120.817 0.341 . . . . 0.0 110.966 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -63.18 -45.95 89.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.9 -179.854 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . 0.47 ' NH1' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -67.82 -39.47 83.91 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.877 179.91 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.14 -30.42 62.27 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.147 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.12 -26.41 64.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 111.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -64.92 -48.24 74.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.321 -0.4 . . . . 0.0 110.955 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.477 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.2 mp -71.97 -28.23 63.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.93 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.65 -29.63 29.89 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.26 -44.84 71.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.839 179.883 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -67.33 -39.31 85.81 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.801 179.863 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.75 -30.92 68.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.908 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.99 -47.17 66.22 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.168 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -65.8 -31.77 72.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.935 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -79.94 -41.01 26.89 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.138 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.27 -30.77 71.27 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 111.184 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 52.1 tt0 -81.33 -33.34 32.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.95 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 32.1 ttt180 -77.58 -31.25 52.95 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.967 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.927 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.785 0.326 . . . . 0.0 110.881 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -67.52 -41.37 84.48 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.906 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -40.68 80.0 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.872 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.434 ' HA ' HD21 ' A' ' 10' ' ' LEU . . . -71.99 -30.54 65.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.87 -27.86 65.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.05 179.882 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.96 -49.25 20.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.961 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.434 HD21 ' HA ' ' A' ' 7' ' ' ALA . 4.1 pp -66.66 -24.87 66.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.288 -0.414 . . . . 0.0 111.01 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.36 -30.0 24.0 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.977 179.894 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -77.94 -44.42 26.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.731 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.83 -36.64 80.71 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.776 179.902 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.5 t -69.55 -31.36 69.52 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.887 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.6 -44.51 74.16 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.049 179.901 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -65.83 -32.15 73.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.857 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.09 -38.85 75.79 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.132 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -68.28 -32.22 72.21 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.055 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 32.6 mt-30 -78.41 -32.53 48.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -61.82 -40.61 95.88 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.886 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.887 179.95 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.805 0.336 . . . . 0.0 110.926 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -65.63 -48.81 70.93 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.57 -34.28 77.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.881 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.69 -29.9 69.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.103 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.2 -29.03 69.57 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.269 -179.867 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.79 -44.46 89.9 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.059 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.619 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.2 mp -76.69 -28.86 56.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.257 -0.429 . . . . 0.0 111.005 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.02 -25.1 30.2 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.92 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 ttmm -86.81 -49.09 7.67 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.508 . . . . 0.0 110.966 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.2 ttm -66.92 -31.68 72.42 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.894 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.1 t -78.64 -37.4 42.13 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.924 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.43 -47.25 76.86 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.951 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -66.58 -37.76 85.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.84 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.8 -31.09 64.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.91 -39.97 93.86 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.989 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 mt-30 -85.63 -31.91 22.32 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.912 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 12.2 ttt-85 -66.08 -49.23 68.33 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.871 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.937 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 . . . . . 0 C--O 1.232 0.16 0 CA-C-O 120.806 0.336 . . . . 0.0 110.849 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -61.02 -41.44 96.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.867 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -38.97 92.98 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.863 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.38 -40.1 67.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.04 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.87 -29.15 68.2 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.075 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.12 -45.26 27.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.905 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.672 HD12 ' N ' ' A' ' 11' ' ' ALA . 4.4 pp -69.71 -24.85 63.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.042 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.672 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -86.55 -30.52 21.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.983 179.857 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -80.28 -40.28 27.2 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.796 179.87 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.43 -42.03 79.51 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.821 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 14.0 t -70.57 -33.69 71.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.825 179.911 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.12 -40.86 71.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.039 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 18.4 t80 -67.21 -31.48 71.89 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.785 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.09 -38.37 78.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.031 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.2 -42.1 97.99 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.978 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -69.31 -31.09 69.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.844 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -34.64 72.38 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.848 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.861 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.849 0.357 . . . . 0.0 110.874 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 -63.71 -31.76 73.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.878 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 6.6 ttp180 -69.93 -40.39 75.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.918 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.98 -30.83 71.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.082 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -25.62 68.06 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.295 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.46 -47.53 75.81 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.545 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.5 mp -71.06 -28.41 64.35 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.303 -0.408 . . . . 0.0 111.025 -179.908 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.03 24.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.94 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.96 -44.85 17.57 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.911 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.9 -33.69 74.18 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.834 179.905 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.3 t -72.73 -32.21 65.53 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.875 179.913 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.18 -40.45 78.1 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.04 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 63.4 t80 -68.09 -31.58 71.31 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.865 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.3 -39.97 71.14 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 111.091 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -47.07 77.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.107 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.34 -31.14 69.38 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.904 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -41.7 97.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.919 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.846 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.232 0.156 0 CA-C-O 120.813 0.34 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -66.75 -49.59 65.47 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.859 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.8 mtt180 -64.45 -30.61 71.65 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.891 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.573 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -70.02 -31.87 69.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.163 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.6 -30.19 71.16 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.141 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.8 mmt180 -63.7 -28.88 70.2 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.573 HD13 ' HA ' ' A' ' 7' ' ' ALA . 4.8 mp -82.18 -32.61 29.84 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.829 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.32 -29.49 31.04 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.78 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.6 -40.86 69.56 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.794 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttm -67.04 -42.13 85.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.697 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.9 t -64.22 -31.12 72.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.904 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.61 -30.72 64.59 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.109 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -69.3 -35.07 75.61 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.97 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.73 -30.89 63.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.105 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.3 -35.58 63.69 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.116 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.1 mm100 -79.79 -32.17 40.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.906 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.53 -44.0 75.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.91 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 19.6 tt0 . . . . . 0 C--O 1.232 0.145 0 CA-C-O 120.853 0.359 . . . . 0.0 110.915 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -33.24 75.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.881 -179.928 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtm180 -67.46 -38.27 84.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.844 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.42 -28.16 67.67 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.14 179.922 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.68 -27.77 66.27 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.005 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -70.83 -50.57 34.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.956 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.9 pp -70.88 -26.24 63.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.32 -0.4 . . . . 0.0 111.057 -179.868 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.9 -30.84 26.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.896 0.379 . . . . 0.0 110.853 179.857 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.8 ttmp? -73.53 -40.15 64.23 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.762 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 20.0 tpp -66.49 -44.82 81.57 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.759 179.861 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 8.8 t -64.23 -31.01 72.04 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.874 179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.33 -43.49 70.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.156 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.7 t80 -65.29 -31.65 72.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.865 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.93 -44.8 17.7 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.71 -31.66 71.83 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.088 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -32.59 43.62 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.27 -32.04 33.44 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.819 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.315 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.896 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.758 0.313 . . . . 0.0 110.935 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -62.51 -37.79 87.42 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.854 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.5 ttp85 -72.52 -33.03 66.6 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.947 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.487 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -74.46 -30.66 61.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.06 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -30.62 69.11 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.123 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -65.19 -31.12 72.14 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.883 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.565 ' N ' HD12 ' A' ' 10' ' ' LEU . 4.6 mp -84.29 -32.01 24.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.883 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.19 -30.06 28.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.806 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -73.05 -39.02 66.27 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.782 179.889 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.4 mtm -66.98 -46.78 73.55 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.696 179.87 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.4 t -66.55 -32.85 74.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.62 -30.69 63.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.189 -0.459 . . . . 0.0 111.097 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 56.5 t80 -71.59 -31.47 66.98 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.909 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.68 -39.19 67.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.126 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.07 -41.46 98.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.7 tt0 -76.81 -31.44 56.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.832 -179.913 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -40.99 96.1 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.838 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.278 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--O 1.231 0.111 0 CA-C-O 120.82 0.343 . . . . 0.0 110.903 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 32.0 mm-40 -62.91 -44.24 96.63 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.9 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.64 -30.73 69.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.913 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . 0.409 ' HA ' ' CD1' ' A' ' 10' ' ' LEU . . . -74.0 -34.61 64.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.246 -0.433 . . . . 0.0 111.046 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.32 -26.44 68.48 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.171 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -65.57 -36.21 83.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.123 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.409 ' CD1' ' HA ' ' A' ' 7' ' ' ALA . 1.6 mp -81.08 -31.69 34.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.909 -179.834 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.22 -26.69 28.51 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.994 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.98 -38.11 21.38 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -32.4 65.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.906 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 12.5 t -76.61 -33.9 58.39 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.992 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.23 -30.61 65.06 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -74.75 -39.78 61.63 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.65 -31.27 61.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.166 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.97 -33.84 68.48 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.15 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -88.33 -28.98 20.66 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.932 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 20.3 tpt180 -57.97 -54.87 42.07 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.076 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.959 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.818 0.342 . . . . 0.0 110.989 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 11.9 pt-20 -60.25 -30.16 69.25 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -31.48 39.52 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.84 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -82.4 -27.35 32.09 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.123 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.47 -28.78 70.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.185 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 8.3 mtp85 -70.72 -55.91 7.58 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.87 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -66.17 -25.18 66.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.098 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.29 -30.19 23.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.988 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 ttpt -77.19 -40.94 43.44 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.757 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 4.3 tpt -67.82 -41.65 82.74 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.822 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.3 m -67.44 -30.65 70.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.877 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.9 -46.18 65.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.141 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 57.0 t80 -64.98 -30.6 71.6 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.979 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -30.39 49.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.067 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.31 67.11 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.171 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -66.72 -34.09 77.08 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.916 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.56 -30.53 64.51 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.974 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.796 0.332 . . . . 0.0 110.957 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -64.12 -46.59 83.51 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.953 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 45.0 ttt85 -70.44 -31.46 68.64 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -81.18 -29.63 34.56 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.275 -0.42 . . . . 0.0 111.14 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.55 -30.3 70.56 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.095 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.3 mtt-85 -69.63 -53.6 17.93 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.876 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.94 -19.05 63.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.263 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.69 24.24 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.889 0.376 . . . . 0.0 110.731 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttm -81.88 -31.16 31.63 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.672 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.88 -38.08 62.0 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.82 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.2 t -72.79 -32.42 65.56 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.01 -33.15 67.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.139 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -71.43 -35.82 71.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.886 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.95 -39.95 63.4 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.157 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -72.0 -39.21 69.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.207 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.6 mt-30 -65.42 -32.53 74.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.939 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.02 -33.81 24.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.863 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.968 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.848 0.356 . . . . 0.0 110.955 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -64.11 -46.64 83.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.932 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 19.3 ttt180 -65.29 -32.74 74.55 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.42 -34.18 74.07 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.111 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.78 -25.05 64.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.125 -0.489 . . . . 0.0 111.188 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.5 ttp180 -64.59 -46.86 80.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.435 -0.348 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.59 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.6 mp -64.47 -34.46 78.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.4 -29.95 30.51 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.876 179.812 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.71 -37.89 70.58 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.78 179.833 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 23.4 tpp -68.95 -43.71 74.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.806 179.871 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.02 -31.34 71.82 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.851 179.905 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.51 -39.85 70.54 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 28.6 t80 -66.99 -34.08 76.98 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.9 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.7 -30.62 26.62 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.04 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.51 -30.62 59.88 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.081 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 tp60 -81.01 -31.52 34.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.91 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.894 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.29 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.924 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.485 1.321 0 CA-C-O 120.799 0.333 . . . . 0.0 111.247 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 34.0 p -127.97 -172.38 2.67 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.917 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 67.5 m -83.68 -28.7 28.15 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.971 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -58.33 -34.51 70.7 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.947 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -28.44 66.66 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.078 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.19 -35.94 74.29 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.902 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -68.91 -41.61 77.99 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.251 -0.432 . . . . 0.0 111.146 -179.922 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.28 -24.81 60.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.209 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -66.73 -49.01 67.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.991 -179.828 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.466 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.9 mp -66.32 -31.11 71.71 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.38 -0.373 . . . . 0.0 110.918 -179.907 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.8 -28.5 26.1 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.972 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.4 ttmp? -76.35 -42.06 46.14 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.915 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttt -69.54 -38.56 77.55 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.919 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 28.0 t -74.49 -31.4 62.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.936 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -74.52 -30.88 61.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.149 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 58.0 t80 -73.26 -35.19 66.15 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.912 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.15 -36.51 58.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.187 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -63.21 -39.18 93.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.163 -0.472 . . . . 0.0 111.169 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 43.0 tp60 -76.04 -31.38 58.81 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.4 tpt180 -81.87 -31.54 31.49 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.847 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 8.0 mt -63.44 -45.06 92.62 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.879 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.03 138.98 57.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.143 -0.481 . . . . 0.0 111.132 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 . . . . . 0 C--O 1.248 1.016 0 CA-C-O 118.271 -0.871 . . . . 0.0 110.873 179.977 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.339 0 CA-C-O 120.801 0.334 . . . . 0.0 111.221 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -100.93 160.77 14.09 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.95 179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.5 m -82.53 -32.99 28.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.97 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -69.62 -48.91 58.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.867 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 10.6 mm-40 -62.62 -44.93 95.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.864 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.1 mmt180 -68.88 -32.33 71.9 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.846 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.544 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -73.34 -31.02 63.72 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.037 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.88 -35.48 74.9 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.069 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.8 ttt180 -59.45 -26.72 65.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.0 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.634 ' N ' HD12 ' A' ' 10' ' ' LEU . 3.9 mp -87.25 -29.09 21.93 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.338 -0.392 . . . . 0.0 110.956 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.67 -29.3 24.1 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.807 179.824 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -50.03 14.45 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.704 179.912 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 3.0 mtp -62.43 -42.23 99.29 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.688 179.787 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.5 t -64.89 -30.92 71.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.898 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -75.63 -32.79 60.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.081 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 61.5 t80 -74.36 -35.2 63.55 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.877 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.0 -31.37 31.11 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.069 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.08 -43.32 99.08 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.049 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -75.79 -33.02 60.13 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.819 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.11 -40.27 94.3 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.869 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.0 tp -86.94 -47.98 8.52 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.962 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -110.81 108.49 18.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.079 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 . . . . . 0 C--O 1.25 1.084 0 CA-C-O 118.211 -0.899 . . . . 0.0 110.905 -179.936 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.8 mp0 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.843 0.354 . . . . 0.0 111.154 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 73.8 p -129.69 166.8 19.09 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.854 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.3 m -67.39 -31.19 71.24 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.921 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -60.19 -40.23 89.3 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mt-10 -61.61 -41.94 98.18 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.981 179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.65 -33.86 76.86 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.91 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.39 -31.69 72.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.201 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.8 -29.88 70.43 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.089 -179.936 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.64 -52.71 7.63 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.309 -0.405 . . . . 0.0 110.997 -179.852 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.517 HD12 ' C ' ' A' ' 10' ' ' LEU . 4.5 pp -63.35 -23.61 67.49 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.119 -179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.448 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -82.55 -30.25 29.82 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 121.009 0.433 . . . . 0.0 110.801 179.879 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 tttt -72.84 -36.79 67.54 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.693 179.845 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 11.6 mtt -68.76 -44.38 73.81 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.865 179.878 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 7.6 t -65.58 -31.38 72.39 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.85 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -78.39 -30.53 47.89 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.032 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 54.9 t80 -79.03 -30.93 44.44 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.908 179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -82.6 -31.13 29.06 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.088 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -67.99 -42.58 80.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.074 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 62.6 mt-30 -74.26 -33.22 63.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.846 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 13.5 mtp180 -64.83 -49.43 70.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.863 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.09 -30.74 69.44 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.79 123.37 16.76 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.274 -0.421 . . . . 0.0 111.085 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.6 m120 . . . . . 0 C--O 1.249 1.065 0 CA-C-O 118.197 -0.906 . . . . 0.0 110.849 179.991 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 33.6 mt-10 . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 120.878 0.37 . . . . 0.0 111.138 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 41.3 p -94.96 158.56 15.42 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.919 179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.44 -31.51 72.31 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.869 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.14 -26.99 68.78 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.966 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -63.18 -45.95 89.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.9 -179.854 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . 0.47 ' NH1' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -67.82 -39.47 83.91 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.877 179.91 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -74.14 -30.42 62.27 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.147 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.12 -26.41 64.68 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.237 -0.438 . . . . 0.0 111.27 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 4.5 mtp180 -64.92 -48.24 74.88 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.321 -0.4 . . . . 0.0 110.955 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.477 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.2 mp -71.97 -28.23 63.29 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.93 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.65 -29.63 29.89 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.246 -0.433 . . . . 0.0 110.891 179.863 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.26 -44.84 71.11 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.839 179.883 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -67.33 -39.31 85.81 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.801 179.863 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -69.75 -30.92 68.61 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.908 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.99 -47.17 66.22 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.168 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -65.8 -31.77 72.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.935 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -79.94 -41.01 26.89 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.138 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.27 -30.77 71.27 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 111.184 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 52.1 tt0 -81.33 -33.34 32.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.95 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 32.1 ttt180 -77.58 -31.25 52.95 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.967 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -78.9 -31.1 45.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.927 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.65 165.52 3.81 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.046 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 9.8 t30 . . . . . 0 C--O 1.248 1.009 0 CA-C-O 118.274 -0.869 . . . . 0.0 110.917 179.919 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 tp10 . . . . . 0 N--CA 1.487 1.39 0 CA-C-O 120.807 0.337 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.431 HG22 ' HG3' ' A' ' 5' ' ' GLU . 4.4 t -158.24 176.38 12.55 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 83.0 p -82.55 -32.85 28.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.913 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.14 -33.16 71.76 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.881 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 0.431 ' HG3' HG22 ' A' ' 2' ' ' THR . 4.3 mm-40 -67.52 -41.37 84.48 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.906 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.68 -40.68 80.0 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.872 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.434 ' HA ' HD21 ' A' ' 10' ' ' LEU . . . -71.99 -30.54 65.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.048 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.87 -27.86 65.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.05 179.882 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.96 -49.25 20.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.961 -179.914 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.434 HD21 ' HA ' ' A' ' 7' ' ' ALA . 4.1 pp -66.66 -24.87 66.34 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.288 -0.414 . . . . 0.0 111.01 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.36 -30.0 24.0 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.977 179.894 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -77.94 -44.42 26.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.731 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -67.83 -36.64 80.71 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.776 179.902 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.5 t -69.55 -31.36 69.52 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.887 179.899 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -68.6 -44.51 74.16 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.049 179.901 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 9.9 t80 -65.83 -32.15 73.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.857 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -70.09 -38.85 75.79 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.132 179.889 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -68.28 -32.22 72.21 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.055 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 32.6 mt-30 -78.41 -32.53 48.77 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.875 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -61.82 -40.61 95.88 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.886 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.4 mt -81.65 -31.65 32.23 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.887 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.47 -78.42 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.088 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 13.2 m-20 . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.277 -0.868 . . . . 0.0 110.901 179.941 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.79 0.328 . . . . 0.0 111.16 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 40.1 p -107.53 -176.21 3.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.84 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -80.18 -31.06 38.83 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.875 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -60.14 -36.89 78.53 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.926 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 4.7 mm-40 -65.63 -48.81 70.93 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.441 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.57 -34.28 77.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.881 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.69 -29.9 69.28 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.103 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.2 -29.03 69.57 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.269 -179.867 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -64.79 -44.46 89.9 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.059 -179.893 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.619 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.2 mp -76.69 -28.86 56.05 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.257 -0.429 . . . . 0.0 111.005 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.02 -25.1 30.2 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.92 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 ttmm -86.81 -49.09 7.67 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.508 . . . . 0.0 110.966 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.2 ttm -66.92 -31.68 72.42 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.894 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 37.1 t -78.64 -37.4 42.13 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.924 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -65.43 -47.25 76.86 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.951 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -66.58 -37.76 85.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.84 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.8 -31.09 64.59 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.021 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.91 -39.97 93.86 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.989 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 mt-30 -85.63 -31.91 22.32 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.912 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 12.2 ttt-85 -66.08 -49.23 68.33 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.255 -0.429 . . . . 0.0 110.871 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.55 -63.52 1.39 Allowed 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.937 179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -82.03 90.03 6.47 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.172 -0.467 . . . . 0.0 111.13 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 . . . . . 0 C--O 1.248 1.02 0 CA-C-O 118.232 -0.889 . . . . 0.0 110.877 179.944 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 . . . . . 0 N--CA 1.486 1.331 0 CA-C-O 120.813 0.339 . . . . 0.0 111.242 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -103.25 179.96 4.12 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.908 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.8 m -74.43 -40.33 62.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -60.01 -31.32 69.83 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.849 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -61.02 -41.44 96.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.867 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.11 -38.97 92.98 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.863 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -72.38 -40.1 67.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.224 -0.444 . . . . 0.0 111.04 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -67.87 -29.15 68.2 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.075 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -77.12 -45.26 27.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.905 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.672 HD12 ' N ' ' A' ' 11' ' ' ALA . 4.4 pp -69.71 -24.85 63.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.042 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.672 ' N ' HD12 ' A' ' 10' ' ' LEU . . . -86.55 -30.52 21.84 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.33 -0.395 . . . . 0.0 110.983 179.857 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 tttt -80.28 -40.28 27.2 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.032 -0.531 . . . . 0.0 110.796 179.87 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.43 -42.03 79.51 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.821 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 14.0 t -70.57 -33.69 71.37 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.825 179.911 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.12 -40.86 71.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.186 -0.461 . . . . 0.0 111.039 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 18.4 t80 -67.21 -31.48 71.89 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.785 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -69.09 -38.37 78.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.031 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.2 -42.1 97.99 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.978 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -69.31 -31.09 69.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.844 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.59 -34.64 72.38 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.848 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -59.92 -37.96 80.95 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.861 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.66 -31.1 71.56 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.056 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.25 1.093 0 CA-C-O 118.153 -0.927 . . . . 0.0 110.845 -179.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 . . . . . 0 N--CA 1.487 1.38 0 CA-C-O 120.802 0.334 . . . . 0.0 111.209 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.1 p -102.97 179.35 4.3 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.904 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 4.8 m -78.46 -42.32 30.22 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.847 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.8 -41.61 97.97 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.874 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 40.3 mt-10 -63.71 -31.76 73.04 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.878 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 6.6 ttp180 -69.93 -40.39 75.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.918 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -66.98 -30.83 71.06 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.082 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -25.62 68.06 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.295 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.46 -47.53 75.81 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.344 -0.389 . . . . 0.0 110.997 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.545 HD12 ' H ' ' A' ' 10' ' ' LEU . 1.5 mp -71.06 -28.41 64.35 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.303 -0.408 . . . . 0.0 111.025 -179.908 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.03 24.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.94 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -80.96 -44.85 17.57 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.911 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -68.9 -33.69 74.18 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.834 179.905 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 18.3 t -72.73 -32.21 65.53 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.875 179.913 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.18 -40.45 78.1 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.04 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 63.4 t80 -68.09 -31.58 71.31 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.865 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -71.3 -39.97 71.14 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 111.091 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -65.32 -47.07 77.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.107 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.34 -31.14 69.38 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.904 -179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -41.7 97.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.919 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -87.77 -32.76 18.94 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.846 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.19 156.6 11.99 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.128 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 10.7 t30 . . . . . 0 C--O 1.249 1.06 0 CA-C-O 118.211 -0.9 . . . . 0.0 110.91 179.958 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 120.842 0.353 . . . . 0.0 111.157 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.452 HG23 ' H ' ' A' ' 4' ' ' GLU . 9.2 t -170.21 -174.53 1.75 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.136 -0.483 . . . . 0.0 110.869 -179.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 t -69.5 -26.47 64.56 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.023 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.452 ' H ' HG23 ' A' ' 2' ' ' THR . 0.7 OUTLIER -57.12 -30.19 64.18 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.958 -179.893 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -66.75 -49.59 65.47 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.288 -0.415 . . . . 0.0 110.859 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 5.8 mtt180 -64.45 -30.61 71.65 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.891 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.573 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -70.02 -31.87 69.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.163 179.946 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.6 -30.19 71.16 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.178 -0.465 . . . . 0.0 111.141 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.8 mmt180 -63.7 -28.88 70.2 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.282 -0.417 . . . . 0.0 111.037 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.573 HD13 ' HA ' ' A' ' 7' ' ' ALA . 4.8 mp -82.18 -32.61 29.84 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.829 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.32 -29.49 31.04 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.05 -0.523 . . . . 0.0 110.78 179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.1 tmmt? -71.6 -40.86 69.56 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.794 179.882 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 1.1 ttm -67.04 -42.13 85.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.697 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.9 t -64.22 -31.12 72.2 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.904 179.857 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.61 -30.72 64.59 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.22 -0.446 . . . . 0.0 111.109 179.912 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 52.9 t80 -69.3 -35.07 75.61 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.97 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.73 -30.89 63.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.105 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -74.3 -35.58 63.69 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.116 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.1 mm100 -79.79 -32.17 40.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.906 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -68.53 -44.0 75.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 -179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -99.97 -67.45 0.85 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.91 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 60.69 -173.74 0.12 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.156 -0.475 . . . . 0.0 111.087 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.5 m120 . . . . . 0 C--O 1.25 1.085 0 CA-C-O 118.24 -0.886 . . . . 0.0 110.852 -179.978 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 . . . . . 0 N--CA 1.487 1.387 0 CA-C-O 120.863 0.363 . . . . 0.0 111.169 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 21.3 p -86.15 -177.65 6.32 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.898 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 14.2 m -73.48 -37.61 65.68 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 19.6 tt0 -61.95 -35.49 78.61 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.915 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -66.03 -33.24 75.35 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.881 -179.928 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.6 mtm180 -67.46 -38.27 84.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.844 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -67.42 -28.16 67.67 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.14 179.922 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.68 -27.77 66.27 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.005 179.867 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 2.8 mtp180 -70.83 -50.57 34.07 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.956 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.9 pp -70.88 -26.24 63.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.32 -0.4 . . . . 0.0 111.057 -179.868 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.9 -30.84 26.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.896 0.379 . . . . 0.0 110.853 179.857 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.8 ttmp? -73.53 -40.15 64.23 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.762 179.888 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 20.0 tpp -66.49 -44.82 81.57 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.759 179.861 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 8.8 t -64.23 -31.01 72.04 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.874 179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -70.33 -43.49 70.14 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.156 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 85.7 t80 -65.29 -31.65 72.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.865 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -80.93 -44.8 17.7 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.988 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -61.71 -31.66 71.83 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.088 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -79.29 -32.59 43.62 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.27 -32.04 33.44 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.819 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.55 -51.11 9.14 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.896 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -85.3 83.3 8.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.089 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 18.0 m-20 . . . . . 0 C--O 1.249 1.037 0 CA-C-O 118.216 -0.897 . . . . 0.0 110.932 179.995 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 37.9 mt-10 . . . . . 0 N--CA 1.486 1.359 0 CA-C-O 120.811 0.339 . . . . 0.0 111.178 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.6 p -123.45 168.44 12.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.903 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.3 p -64.85 -34.15 77.69 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -61.32 -32.51 72.38 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.935 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -62.51 -37.79 87.42 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.854 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 2.5 ttp85 -72.52 -33.03 66.6 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.947 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.487 ' HA ' HD13 ' A' ' 10' ' ' LEU . . . -74.46 -30.66 61.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.06 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.87 -30.62 69.11 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.123 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 5.1 mtt180 -65.19 -31.12 72.14 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.883 179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.565 ' N ' HD12 ' A' ' 10' ' ' LEU . 4.6 mp -84.29 -32.01 24.59 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.883 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -83.19 -30.06 28.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.806 179.863 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.4 tttt -73.05 -39.02 66.27 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.782 179.889 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 6.4 mtm -66.98 -46.78 73.55 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.696 179.87 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 11.4 t -66.55 -32.85 74.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -73.62 -30.69 63.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.189 -0.459 . . . . 0.0 111.097 179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 56.5 t80 -71.59 -31.47 66.98 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.909 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -72.68 -39.19 67.27 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.126 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -62.07 -41.46 98.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.053 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 15.7 tt0 -76.81 -31.44 56.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.268 -0.424 . . . . 0.0 110.832 -179.913 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.25 -40.99 96.1 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.838 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.38 -62.69 1.49 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -80.05 116.39 20.14 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.229 -0.442 . . . . 0.0 111.063 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 4.0 t30 . . . . . 0 C--O 1.25 1.086 0 CA-C-O 118.16 -0.924 . . . . 0.0 110.881 -179.951 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.487 1.42 0 CA-C-O 120.892 0.377 . . . . 0.0 111.139 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.509 HG23 ' H ' ' A' ' 5' ' ' GLU . 1.5 t -133.86 148.99 51.34 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.852 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -60.35 -30.62 69.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.935 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -64.43 -46.85 81.41 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.903 -179.9 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . 0.509 ' H ' HG23 ' A' ' 2' ' ' THR . 32.0 mm-40 -62.91 -44.24 96.63 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.9 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.64 -30.73 69.5 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.913 -179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . 0.409 ' HA ' ' CD1' ' A' ' 10' ' ' LEU . . . -74.0 -34.61 64.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.246 -0.433 . . . . 0.0 111.046 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.32 -26.44 68.48 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.171 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 3.3 mtt-85 -65.57 -36.21 83.12 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.383 -0.371 . . . . 0.0 111.123 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.409 ' CD1' ' HA ' ' A' ' 7' ' ' ALA . 1.6 mp -81.08 -31.69 34.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.909 -179.834 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -84.22 -26.69 28.51 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.994 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -83.98 -38.11 21.38 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.903 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -72.87 -32.4 65.38 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.906 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 12.5 t -76.61 -33.9 58.39 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.992 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.23 -30.61 65.06 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.076 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 20.1 t80 -74.75 -39.78 61.63 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.92 -179.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.65 -31.27 61.91 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.226 -0.443 . . . . 0.0 111.166 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -71.97 -33.84 68.48 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.15 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -88.33 -28.98 20.66 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.932 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 20.3 tpt180 -57.97 -54.87 42.07 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.076 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.84 -44.29 96.53 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.959 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -73.95 119.91 18.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.055 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 16.2 t-20 . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.269 -0.872 . . . . 0.0 110.877 179.868 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.88 0.371 . . . . 0.0 111.147 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.417 HG23 ' H ' ' A' ' 4' ' ' GLU . 11.1 t -144.31 -169.47 3.14 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.987 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.41 -24.47 31.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.048 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.417 ' H ' HG23 ' A' ' 2' ' ' THR . 0.0 OUTLIER -63.08 -45.44 92.11 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.989 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 11.9 pt-20 -60.25 -30.16 69.25 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.976 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -31.48 39.52 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.84 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -82.4 -27.35 32.09 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.195 -0.457 . . . . 0.0 111.123 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.47 -28.78 70.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.185 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 8.3 mtp85 -70.72 -55.91 7.58 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.87 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -66.17 -25.18 66.83 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.098 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.29 -30.19 23.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.323 -0.399 . . . . 0.0 110.988 179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 ttpt -77.19 -40.94 43.44 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.757 179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 4.3 tpt -67.82 -41.65 82.74 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.224 -0.443 . . . . 0.0 110.822 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 1.3 m -67.44 -30.65 70.43 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.877 179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -69.9 -46.18 65.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.141 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 57.0 t80 -64.98 -30.6 71.6 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.979 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -30.39 49.43 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.231 -0.441 . . . . 0.0 111.067 -179.943 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -66.45 -49.31 67.11 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.285 -0.416 . . . . 0.0 111.171 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 4.1 pp0? -66.72 -34.09 77.08 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.916 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.56 -30.53 64.51 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.974 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.6 -31.22 69.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.88 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -100.07 -32.52 10.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.127 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 . . . . . 0 C--O 1.249 1.047 0 CA-C-O 118.225 -0.893 . . . . 0.0 110.854 179.965 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 10.8 pt-20 . . . . . 0 N--CA 1.487 1.403 0 CA-C-O 120.827 0.346 . . . . 0.0 111.19 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 30.1 p -142.28 159.25 42.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.884 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.6 m -71.45 -31.31 67.03 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.893 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 -66.37 -30.22 70.57 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.957 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -64.12 -46.59 83.51 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.953 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 45.0 ttt85 -70.44 -31.46 68.64 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -81.18 -29.63 34.56 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.275 -0.42 . . . . 0.0 111.14 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.55 -30.3 70.56 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.095 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 14.3 mtt-85 -69.63 -53.6 17.93 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.154 -0.475 . . . . 0.0 110.876 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.4 pp -69.94 -19.05 63.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.263 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -85.37 -29.69 24.24 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.889 0.376 . . . . 0.0 110.731 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.1 tttm -81.88 -31.16 31.63 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.672 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.88 -38.08 62.0 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.82 179.925 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 27.2 t -72.79 -32.42 65.56 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.896 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -72.01 -33.15 67.85 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.139 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 6.2 t80 -71.43 -35.82 71.07 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.886 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.95 -39.95 63.4 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.251 -0.431 . . . . 0.0 111.157 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -72.0 -39.21 69.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.218 -0.446 . . . . 0.0 111.207 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.6 mt-30 -65.42 -32.53 74.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.939 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -84.02 -33.81 24.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.863 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -79.95 -28.93 39.56 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.968 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.52 115.06 2.52 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.177 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 31.8 t-20 . . . . . 0 C--O 1.25 1.104 0 CA-C-O 118.152 -0.928 . . . . 0.0 110.876 179.974 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 . . . . . 0 N--CA 1.486 1.374 0 CA-C-O 120.914 0.388 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.6 t -110.37 169.26 8.85 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.949 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -64.74 -30.56 71.58 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.867 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -59.12 -35.43 73.44 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.955 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLU . . . . . . . . . . . . . 9.1 mm-40 -64.11 -46.64 83.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.932 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ARG . . . . . . . . . . . . . 19.3 ttt180 -65.29 -32.74 74.55 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ALA . . . . . . . . . . . . . . . -69.42 -34.18 74.07 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.111 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.78 -25.05 64.6 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.125 -0.489 . . . . 0.0 111.188 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 7.5 ttp180 -64.59 -46.86 80.86 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.435 -0.348 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.59 HD12 ' H ' ' A' ' 10' ' ' LEU . 3.6 mp -64.47 -34.46 78.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -82.4 -29.95 30.51 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.876 179.812 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.71 -37.89 70.58 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.78 179.833 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' MET . . . . . . . . . . . . . 23.4 tpp -68.95 -43.71 74.5 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.806 179.871 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.02 -31.34 71.82 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.851 179.905 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -71.51 -39.85 70.54 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.995 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 28.6 t80 -66.99 -34.08 76.98 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.9 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -83.7 -30.62 26.62 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.04 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -75.51 -30.62 59.88 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.081 -179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 tp60 -81.01 -31.52 34.6 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.91 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -82.22 -64.6 1.15 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.894 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -78.88 -50.0 11.95 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.924 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 60.73 40.97 15.57 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.089 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ASN . . . . . . . . . . . . . 15.5 p30 . . . . . 0 C--O 1.249 1.028 0 CA-C-O 118.252 -0.88 . . . . 0.0 110.896 179.979 . . . . . . . . 0 0 . 1 stop_ save_